2-[(4aS,8aR)-6-butyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 440782
• 分子式: C19H33N5O2
• 平均质量: 363.49762
• 单一同位素质量: 363.26342532
• SMILES: [C@@]12([C@H](N(CC(=O)Nc3cn(nc3)C)CCC2)CCN(C1)CCCC)CO
• Canonical SMILES: CCCCN1CC[C@@H]2[C@](C1)(CO)CCCN2CC(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C19H33N5O2/c1-3-4-8-23-10-6-17-19(14-23,15-25)7-5-9-24(17)13-18(26)21-16-11-20-22(2)12-16/h11-12,17,25H,3-10,13-15H2,1-2H3,(H,21,26)/t17-,19-/m1/s1
• InChIKey: PKUXZLVWMCKXRQ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-6-butyl-4a-(hydroxymethyl)-decahydro-1,6-naphthyridin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(4aS,8aR)-6-butyl-4a-(hydroxymethyl)-hexahydro-2H-1,6-naphthyridin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• 别名: 2-[(4aS*,8aR*)-6-butyl-4a-(hydroxymethyl)octahydro-1,6-naphthyridin-1(2H)-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.445358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.125212
• LogD (pH = 7.4): -1.8562276
• Log P: 0.38651648
• 摩尔折射率: 115.9815 cm^3
• 极化性: 39.939613 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.29
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7