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

• ChemBase编号: 372570
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1n(c(nn1)C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-19-20-16(21(13)2)10-22-8-14-9-23(15-6-4-3-5-7-15)12-18(14,11-22)17(24)25/h14-15H,3-12H2,1-2H3,(H,24,25)/t14-,18-/m0/s1
• InChIKey: IJGMSEPQYPYXLW-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7532198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0418115
• LogD (pH = 7.4): -2.4362304
• Log P: -2.4198318
• 摩尔折射率: 97.1199 cm^3
• 极化性: 36.968098 Å^3
• 极化表面积: 74.49 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: 1.99
• LOG S: -5.5
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4