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

• ChemBase编号: 526413
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)Cc1nc(cs1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1scc(n1)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H25N3O3S/c1-12-9-25-15(19-12)8-20-6-14-7-21(11-18(14,10-20)17(23)24)16(22)13-4-2-3-5-13/h9,13-14H,2-8,10-11H2,1H3,(H,23,24)/t14-,18-/m0/s1
• InChIKey: XHIUIEFEDNJTMC-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.665553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7700524
• LogD (pH = 7.4): -1.8341855
• Log P: -1.768554
• 摩尔折射率: 94.2696 cm^3
• 极化性: 36.770878 Å^3
• 极化表面积: 73.74 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: 2.75
• LOG S: -4.2
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4