(3aR,6aR)-2-cyclopentyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 584944
• 分子式: C19H33N3O3
• 平均质量: 351.48362
• 单一同位素质量: 351.25219193
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCC1(CO)CCOCC1
• Canonical SMILES: OCC1(CCOCC1)CNC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1
• InChI: InChI=1S/C19H33N3O3/c23-14-18(5-7-25-8-6-18)11-21-17(24)19-12-20-9-15(19)10-22(13-19)16-3-1-2-4-16/h15-16,20,23H,1-14H2,(H,21,24)/t15-,19-/m1/s1
• InChIKey: FZIPZKRGDVIHLW-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-2-cyclopentyl-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-2-cyclopentyl-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.988958
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -7.0982904
• LogD (pH = 7.4): -5.4619207
• Log P: -0.6455595
• 摩尔折射率: 96.9614 cm^3
• 极化性: 38.39194 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.2
• LOG S: -2.79
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5