(3aR,6aR)-2-methanesulfonyl-5-[(3-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 584663
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1[nH]c2c(c1C)cccc2)C(=O)O
• Canonical SMILES: Cc1c(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-12-14-5-3-4-6-15(14)19-16(12)9-20-7-13-8-21(26(2,24)25)11-18(13,10-20)17(22)23/h3-6,13,19H,7-11H2,1-2H3,(H,22,23)/t13-,18-/m1/s1
• InChIKey: NSXPQBBSHJTQAK-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-[(3-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-[(3-methyl-1H-indol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(3-methyl-1H-indol-2-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1851528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3044295
• LogD (pH = 7.4): -2.3195484
• Log P: -2.3037145
• 摩尔折射率: 98.1477 cm^3
• 极化性: 39.766094 Å^3
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -5.36
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3