(3aS,6aS)-2-cyclohexyl-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 837189
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1sc(nc1C)C)C(=O)O
• Canonical SMILES: Cc1nc(c(s1)CN1C[C@@H]2[C@](C1)(CN(C2)C1CCCCC1)C(=O)O)C
• InChI: InChI=1S/C19H29N3O2S/c1-13-17(25-14(2)20-13)10-21-8-15-9-22(16-6-4-3-5-7-16)12-19(15,11-21)18(23)24/h15-16H,3-12H2,1-2H3,(H,23,24)/t15-,19-/m0/s1
• InChIKey: HUURZLOAJJSYPE-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclohexyl-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-cyclohexyl-5-[(dimethyl-1,3-thiazol-5-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-cyclohexyl-5-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2616596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.967555
• LogD (pH = 7.4): -1.2419152
• Log P: -0.7201582
• 摩尔折射率: 99.3092 cm^3
• 极化性: 38.794613 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 3.09
• LOG S: -6.56
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4