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

• ChemBase编号: 631256
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c2c(ncc1)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H21N3O4S/c1-26(24,25)21-10-14-9-20(11-18(14,12-21)17(22)23)8-13-6-7-19-16-5-3-2-4-15(13)16/h2-7,14H,8-12H2,1H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: KXPSRPCDGBEYSI-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7502728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.681787
• LogD (pH = 7.4): -2.6862724
• Log P: -2.6801164
• 摩尔折射率: 96.0638 cm^3
• 极化性: 39.41258 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -4.9
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3