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

• ChemBase编号: 701851
• 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(cn(n1)C)Cl
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1nn(cc1Cl)C)C(=O)O
• InChI: InChI=1S/C14H19ClN4O3/c1-17-4-3-9-5-19(8-14(9,7-17)13(21)22)12(20)11-10(15)6-18(2)16-11/h6,9H,3-5,7-8H2,1-2H3,(H,21,22)/t9-,14-/m0/s1
• InChIKey: SIADGALSDUYEPV-XPTSAGLGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9721675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3824697
• LogD (pH = 7.4): -2.3882582
• Log P: -2.3819304
• 摩尔折射率: 92.6354 cm^3
• 极化性: 30.958858 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: -0.18
• LOG S: -2.74
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 2