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

• ChemBase编号: 453117
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: c1(nn(c2c1CCCC2)C)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)c1nn(c2c1CCCC2)C)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-20-8-7-12-9-22(11-18(12,10-20)17(24)25)16(23)15-13-5-3-4-6-14(13)21(2)19-15/h12H,3-11H2,1-2H3,(H,24,25)/t12-,18-/m0/s1
• InChIKey: QSAJSZLHZCRYPX-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.15265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7704345
• LogD (pH = 7.4): -1.7752047
• Log P: -1.7695065
• 摩尔折射率: 105.3443 cm^3
• 极化性: 35.43371 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.08
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2