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

• ChemBase编号: 561479
• 分子式: C14H19ClN4O3
• 平均质量: 326.77866
• 单一同位素质量: 326.11456817
• SMILES: c1(C(=O)N2C[C@@]3([C@H](C2)CCN(C3)C)C(=O)O)c(c(n[nH]1)C)Cl
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1[nH]nc(c1Cl)C)C(=O)O
• InChI: InChI=1S/C14H19ClN4O3/c1-8-10(15)11(17-16-8)12(20)19-5-9-3-4-18(2)6-14(9,7-19)13(21)22/h9H,3-7H2,1-2H3,(H,16,17)(H,21,22)/t9-,14-/m0/s1
• InChIKey: DZVRQCPMGOSTNB-XPTSAGLGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9744303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8416636
• LogD (pH = 7.4): -2.9115481
• Log P: -2.8430347
• 摩尔折射率: 82.2604 cm^3
• 极化性: 30.961124 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 0.43
• LOG S: -1.95
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2