3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(prop-2-en-1-yl)-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: 215929
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: [C@]12([C@@H]3[C@@H](C(=O)N(C3=O)CC=C)[C@@H](N1)CCC(=O)N)C(=O)Nc1c2cccc1
• Canonical SMILES: C=CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(N[C@H]2CCC(=O)N)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-2-9-23-16(25)14-12(7-8-13(20)24)22-19(15(14)17(23)26)10-5-3-4-6-11(10)21-18(19)27/h2-6,12,14-15,22H,1,7-9H2,(H2,20,24)(H,21,27)/t12-,14-,15+,19+/m0/s1
• InChIKey: JGTYMOHQNZJJJV-JLMZAJLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(prop-2-en-1-yl)-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-[(3S,3'S,3'aR,6'aS)-2,4',6'-trioxo-5'-(prop-2-en-1-yl)-2',3',3'a,6'a-tetrahydro-1H-spiro[indole-3,1'-pyrrolo[3,4-c]pyrrole]-3'-yl]propanamide

Database IDs

• PubChem SID: 164271839
• PubChem CID: 11876973

CALCULATED PROPERTIES

• Acid pKa: 12.501412
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8706503
• LogD (pH = 7.4): -1.1393116
• Log P: -0.46193132
• Molar Refractivity: 96.8679 cm^3
• Polarizability: 37.104908 Å^3
• Polar Surface Area: 121.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds