(3aR,6aR)-N-(1H-1,3-benzodiazol-2-ylmethyl)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 783336
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H27N5O/c26-19(22-10-18-23-16-7-3-4-8-17(16)24-18)20-12-21-9-14(20)11-25(13-20)15-5-1-2-6-15/h3-4,7-8,14-15,21H,1-2,5-6,9-13H2,(H,22,26)(H,23,24)/t14-,20-/m1/s1
• InChIKey: DTFLBSNDCBOZNQ-JLTOFOAXSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-(1H-1,3-benzodiazol-2-ylmethyl)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-(1H-1,3-benzodiazol-2-ylmethyl)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(1H-benzimidazol-2-ylmethyl)-2-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 11.267566
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.624416
• LogD (pH = 7.4): -3.8984165
• Log P: 0.25254828
• 摩尔折射率: 100.3452 cm^3
• 极化性: 40.668545 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -4.07
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 4