(3aS,6aS)-N-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-2-ylmethyl)-octahydropyrrolo[2,3-c]pyrrole-5-carboxamide

• ChemBase ID: 749286
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: N1(C(=O)Nc2cc3c(OCO3)cc2)C[C@H]2N(Cc3ncccc3)CC[C@H]2C1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CCN2Cc1ccccn1)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N4O3/c25-20(22-15-4-5-18-19(9-15)27-13-26-18)24-10-14-6-8-23(17(14)12-24)11-16-3-1-2-7-21-16/h1-5,7,9,14,17H,6,8,10-13H2,(H,22,25)/t14-,17+/m0/s1
• InChIKey: JAKAYSRRSYHYIC-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-N-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-2-ylmethyl)-octahydropyrrolo[2,3-c]pyrrole-5-carboxamide
• IUPAC Traditional name: (3aS,6aS)-N-(2H-1,3-benzodioxol-5-yl)-1-(pyridin-2-ylmethyl)-hexahydropyrrolo[2,3-c]pyrrole-5-carboxamide
• Synonyms: (3aS,6aS)-N-1,3-benzodioxol-5-yl-1-(pyridin-2-ylmethyl)hexahydropyrrolo[3,4-b]pyrrole-5(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.474273
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2074059
• LogD (pH = 7.4): 1.2904387
• Log P: 1.5089059
• Molar Refractivity: 100.362 cm^3
• Polarizability: 38.630127 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -1.52
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3