(3aS,7aR)-5-methyl-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 853193
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1C[C@@]2([C@H](C1)CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nnc2n1CCCC2)C(=O)O
• InChI: InChI=1S/C16H23N5O3/c1-19-7-5-11-8-20(10-16(11,9-19)15(23)24)14(22)13-18-17-12-4-2-3-6-21(12)13/h11H,2-10H2,1H3,(H,23,24)/t11-,16-/m0/s1
• InChIKey: DWWFLSTXSUPBBO-ZBEGNZNMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0254028
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4834797
• LogD (pH = 7.4): -3.4882684
• Log P: -3.482811
• 摩尔折射率: 88.7811 cm^3
• 极化性: 32.8511 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2
• 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: -2.45
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 2