3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

• ChemBase ID: 208694
• Molecular Formular: C25H23ClN4O6
• Molecular Mass: 510.92632
• Monoisotopic Mass: 510.13061216
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)Cc3cc4c(OCO4)cc3)C(N2)CCC(=O)N)c2c(NC1=O)c(c(cc2)Cl)C
• Canonical SMILES: NC(=O)CCC1NC2([C@H]3[C@@H]1C(=O)N(C3=O)Cc1ccc3c(c1)OCO3)C(=O)Nc1c2ccc(c1C)Cl
• InChI: InChI=1S/C25H23ClN4O6/c1-11-14(26)4-3-13-21(11)28-24(34)25(13)20-19(15(29-25)5-7-18(27)31)22(32)30(23(20)33)9-12-2-6-16-17(8-12)36-10-35-16/h2-4,6,8,15,19-20,29H,5,7,9-10H2,1H3,(H2,27,31)(H,28,34)/t15?,19-,20+,25?/m1/s1
• InChIKey: BXEZXMPVDQZFPE-WINOCRGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-1,2,3',3'a,4',5',6',6'a-octahydro-2'H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide
• IUPAC Traditional name: 3-[(3'aS,6'aR)-5'-(2H-1,3-benzodioxol-5-ylmethyl)-6-chloro-7-methyl-2,4',6'-trioxo-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164264604
• PubChem CID: 16402377

CALCULATED PROPERTIES

• Acid pKa: 12.403607
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.0645648
• LogD (pH = 7.4): 0.659238
• Log P: 1.2719915
• Molar Refractivity: 127.9307 cm^3
• Polarizability: 49.434826 Å^3
• Polar Surface Area: 140.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds