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

• ChemBase编号: 765358
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: [C@@]12([C@H](CN(C1)CCn1cnnc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)CCn1cnnc1)C(=O)O
• InChI: InChI=1S/C12H19N5O2/c1-15-4-10-5-16(2-3-17-8-13-14-9-17)7-12(10,6-15)11(18)19/h8-10H,2-7H2,1H3,(H,18,19)/t10-,12-/m0/s1
• InChIKey: LAKGYNMTHGBJJE-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[2-(4H-1,2,4-triazol-4-yl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[2-(1,2,4-triazol-4-yl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[2-(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: 2.6010911
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.4634705
• LogD (pH = 7.4): -4.775426
• Log P: -4.376604
• 摩尔折射率: 71.8144 cm^3
• 极化性: 26.762413 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: -0.57
• LOG S: -2.72
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4