(3aR,6aR)-N-(2,3-dihydro-1H-inden-2-yl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase编号: 320896
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: [C@]12(C(=O)NC3Cc4c(C3)cccc4)CN(S(=O)(=O)C)C[C@H]1CNC2
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)S(=O)(=O)C)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-24(22,23)20-9-14-8-18-10-17(14,11-20)16(21)19-15-6-12-4-2-3-5-13(12)7-15/h2-5,14-15,18H,6-11H2,1H3,(H,19,21)/t14-,17-/m1/s1
• InChIKey: JWANXSCJEHUAJX-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-N-(2,3-dihydro-1H-inden-2-yl)-2-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC传统名: (3aR,6aR)-N-(2,3-dihydro-1H-inden-2-yl)-2-methanesulfonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• 别名: (3aR*,6aR*)-N-(2,3-dihydro-1H-inden-2-yl)-2-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.164793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.917889
• LogD (pH = 7.4): -3.511025
• Log P: -0.6845549
• 摩尔折射率: 91.3015 cm^3
• 极化性: 36.464634 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.8
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2