N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 581437
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C(C(=O)NCc2cn(nc2)CC)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cnn(c1)CC)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-4-8-23-15-19(6-9-22(3)10-7-19)11-17(23)18(25)20-12-16-13-21-24(5-2)14-16/h13-14,17H,4-12,15H2,1-3H3,(H,20,25)
• InChIKey: AJFXHJVHHOBVMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.4604025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.3140516
• LogD (pH = 7.4): -2.6742978
• Log P: 1.0771888
• 摩尔折射率: 113.0097 cm^3
• 极化性: 39.32049 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.42
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6