(3aR,6aR)-N-[2-(benzyloxy)ethyl]-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 370490
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCOCc1ccccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c25-20(23-10-11-26-14-17-6-2-1-3-7-17)21-15-22-12-18(21)13-24(16-21)19-8-4-5-9-19/h1-3,6-7,18-19,22H,4-5,8-16H2,(H,23,25)/t18-,21-/m1/s1
• InChIKey: ULCXWPJIDTUBSJ-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.765004
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9398093
• LogD (pH = 7.4): -3.3034396
• Log P: 1.5129216
• 摩尔折射率: 103.1512 cm^3
• 极化性: 40.71678 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -4.0
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7