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

• ChemBase编号: 575866
• 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)Cc1n(c2c(c1)cccc2)C)C(=O)O
• Canonical SMILES: Cn1c(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)cc2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-19-15(7-13-5-3-4-6-16(13)19)10-20-8-14-9-21(26(2,24)25)12-18(14,11-20)17(22)23/h3-7,14H,8-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: STAQIXCKJNUPDK-RDTXWAMCSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-[(1-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-[(1-methylindol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-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: 3.1627529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.59384
• LogD (pH = 7.4): -2.611709
• Log P: -2.5932624
• 摩尔折射率: 98.0032 cm^3
• 极化性: 39.762833 Å^3
• 极化表面积: 82.85 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: 1
• Log P: 1.51
• LOG S: -5.31
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 3