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

• ChemBase编号: 717123
• 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)Cc1n(c(nn1)C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1nnc(n1C)C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C18H27N5O3/c1-12-19-20-15(21(12)2)9-22-7-14-8-23(11-18(14,10-22)17(25)26)16(24)13-5-3-4-6-13/h13-14H,3-11H2,1-2H3,(H,25,26)/t14-,18-/m0/s1
• InChIKey: PAZJFMDZCJLNIU-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-cyclopentanecarbonyl-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-cyclopentanecarbonyl-5-[(dimethyl-1,2,4-triazol-3-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(cyclopentylcarbonyl)-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: 3.2645335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2731528
• LogD (pH = 7.4): -3.491416
• Log P: -3.274974
• 摩尔折射率: 96.9781 cm^3
• 极化性: 36.701534 Å^3
• 极化表面积: 91.56 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: 0.84
• LOG S: -2.55
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4