(3aR,6aR)-2-(1H-indol-7-ylmethyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 485581
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c2[nH]ccc2ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C17H21N3O4S/c1-25(23,24)20-9-14-8-19(10-17(14,11-20)16(21)22)7-13-4-2-3-12-5-6-18-15(12)13/h2-6,14,18H,7-11H2,1H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: OLPSSRXZZGUKQV-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(1H-indol-7-ylmethyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(1H-indol-7-ylmethyl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(1H-indol-7-ylmethyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.200081
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.739697
• LogD (pH = 7.4): -2.7428098
• Log P: -2.7386012
• 摩尔折射率: 93.229 cm^3
• 极化性: 38.004635 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: 1.11
• LOG S: -4.87
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 3