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

• ChemBase编号: 548516
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: [C@@]12(CN(C[C@H]1CNC2)C1CCCC1)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)C1CCCC1)NCCc1cccnc1
• InChI: InChI=1S/C19H28N4O/c24-18(22-9-7-15-4-3-8-20-10-15)19-13-21-11-16(19)12-23(14-19)17-5-1-2-6-17/h3-4,8,10,16-17,21H,1-2,5-7,9,11-14H2,(H,22,24)/t16-,19-/m1/s1
• InChIKey: SWLOOGPBYVIXAT-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.9127364
• LogD (pH = 7.4): -4.186781
• Log P: 0.63088584
• 摩尔折射率: 94.7058 cm^3
• 极化性: 37.286106 Å^3
• 极化表面积: 57.26 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: 4
• 质子供体: 2
• Log P: 1.22
• LOG S: -1.34
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 5