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

• ChemBase编号: 451878
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@]12(CN(C(=O)c3c(n[nH]c3)C3CCCCC3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@](C1)(CN(C2)C(=O)c1c[nH]nc1C1CCCCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-22-8-7-14-10-23(12-19(14,11-22)18(25)26)17(24)15-9-20-21-16(15)13-5-3-2-4-6-13/h9,13-14H,2-8,10-12H2,1H3,(H,20,21)(H,25,26)/t14-,19-/m0/s1
• InChIKey: YAUORXVPMRSMGF-LIRRHRJNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0564601
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2514281
• LogD (pH = 7.4): -1.2562906
• Log P: -1.2506962
• 摩尔折射率: 98.7803 cm^3
• 极化性: 37.413937 Å^3
• 极化表面积: 89.53 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: 2
• Log P: 1.66
• LOG S: -3.25
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3