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

• ChemBase编号: 755299
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: c1(nn(c(c1)c1sccc1)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(c(c1)c1cccs1)C)C(=O)O
• InChI: InChI=1S/C18H22N4O3S/c1-20-6-5-12-9-22(11-18(12,10-20)17(24)25)16(23)13-8-14(21(2)19-13)15-4-3-7-26-15/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,24,25)/t12-,18-/m0/s1
• InChIKey: BPCGKKQZTQUVBU-SGTLLEGYSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[1-methyl-5-(thiophen-2-yl)-1H-pyrazole-3-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-[1-methyl-5-(thiophen-2-yl)pyrazole-3-carbonyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-{[1-methyl-5-(2-thienyl)-1H-pyrazol-3-yl]carbonyl}octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.728349
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6441822
• LogD (pH = 7.4): -1.6446494
• Log P: -1.6402363
• 摩尔折射率: 109.7342 cm^3
• 极化性: 38.53255 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 3