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

• ChemBase编号: 583450
• 分子式: C19H23N3O4S
• 平均质量: 389.46862
• 单一同位素质量: 389.14092723
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1cc2c(nccc2)cc1)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc2c(c1)cccn2)C(=O)O
• InChI: InChI=1S/C19H23N3O4S/c1-2-27(25,26)22-11-16-10-21(12-19(16,13-22)18(23)24)9-14-5-6-17-15(8-14)4-3-7-20-17/h3-8,16H,2,9-13H2,1H3,(H,23,24)/t16-,19-/m0/s1
• InChIKey: TYXUYVODTKHANZ-LPHOPBHVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0349438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.184874
• LogD (pH = 7.4): -2.1818812
• Log P: -2.174497
• 摩尔折射率: 100.9362 cm^3
• 极化性: 41.249817 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: 1.59
• LOG S: -5.47
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4