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

• ChemBase编号: 611412
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCCC1)CN(C2)CCn1c(nnc1)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCn1cnnc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-13-20-19-12-22(13)7-6-21-8-15-9-23(11-18(15,10-21)17(25)26)16(24)14-4-2-3-5-14/h12,14-15H,2-11H2,1H3,(H,25,26)/t15-,18-/m0/s1
• InChIKey: MBVGGUDMLYYMKR-YJBOKZPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.367541
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3202689
• LogD (pH = 7.4): -3.3228478
• Log P: -3.3185205
• 摩尔折射率: 97.1275 cm^3
• 极化性: 36.703327 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.33
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5