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

• ChemBase编号: 784251
• 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)CCc1c[nH]c2c1cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-26(24,25)21-10-14-9-20(11-18(14,12-21)17(22)23)7-6-13-8-19-16-5-3-2-4-15(13)16/h2-5,8,14,19H,6-7,9-12H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: RJCBPOPZECLAIE-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1740737
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.451117
• LogD (pH = 7.4): -2.453448
• Log P: -2.450068
• 摩尔折射率: 97.984 cm^3
• 极化性: 39.767868 Å^3
• 极化表面积: 93.71 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: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -5.37
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 4