(1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-5''-chloro-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

• ChemBase ID: 212234
• Molecular Formular: C29H22ClN3O5
• Molecular Mass: 527.95508
• Monoisotopic Mass: 527.1247985
• SMILES: [C@@]12([C@]3(N4[C@H]([C@H]1C(=O)c1cc5c(OCO5)cc1)CCC4)C(=O)Nc1c3cc(cc1)Cl)C(=O)Nc1c2cccc1
• Canonical SMILES: Clc1ccc2c(c1)[C@]1(C(=O)N2)N2CCC[C@H]2[C@H]([C@@]21C(=O)Nc1c2cccc1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H22ClN3O5/c30-16-8-9-20-18(13-16)29(27(36)32-20)28(17-4-1-2-5-19(17)31-26(28)35)24(21-6-3-11-33(21)29)25(34)15-7-10-22-23(12-15)38-14-37-22/h1-2,4-5,7-10,12-13,21,24H,3,6,11,14H2,(H,31,35)(H,32,36)/t21-,24-,28+,29+/m0/s1
• InChIKey: IXBFWHJXBYFWJA-ICLZWAOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-5''-chloro-1,1'',2,2'',5',6',7',7'a-octahydro-1'H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione
• IUPAC Traditional name: (1'S,3R,3'S,7'aS)-1'-(2H-1,3-benzodioxole-5-carbonyl)-5''-chloro-5',6',7',7'a-tetrahydro-1H,1'H,1''H-dispiro[indole-3,2'-pyrrolizine-3',3''-indole]-2,2''-dione

Database IDs

• PubChem SID: 164268144
• PubChem CID: 16404332

CALCULATED PROPERTIES

• Acid pKa: 10.937648
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4735909
• LogD (pH = 7.4): 3.7785995
• Log P: 3.9026537
• Molar Refractivity: 140.7427 cm^3
• Polarizability: 53.35013 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds