(3aR,6aS)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase编号: 334088
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)Nc2ccc(CCc3ncccc3)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C20H24N4O/c25-20(24-13-16-11-21-12-17(16)14-24)23-19-8-5-15(6-9-19)4-7-18-3-1-2-10-22-18/h1-3,5-6,8-10,16-17,21H,4,7,11-14H2,(H,23,25)/t16-,17+
• InChIKey: OLULWIFQXXITHH-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720809
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8607829
• LogD (pH = 7.4): -1.4279326
• Log P: 1.707144
• 摩尔折射率: 99.4634 cm^3
• 极化性: 37.845467 Å^3
• 极化表面积: 57.26 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: 3
• 质子供体: 2
• Log P: 1.46
• LOG S: -1.6
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4