N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 682265
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: n1(c(cc(n1)C)CNC(=O)C1N(CC2(C1)CCN(CC2)C)CCC)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cc(nn1C)C)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-5-8-24-14-19(6-9-22(3)10-7-19)12-17(24)18(25)20-13-16-11-15(2)21-23(16)4/h11,17H,5-10,12-14H2,1-4H3,(H,20,25)
• InChIKey: IAZKDXZIIOUCKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-methyl-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.114885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6172967
• LogD (pH = 7.4): -2.9761581
• Log P: 0.7717522
• 摩尔折射率: 112.7301 cm^3
• 极化性: 39.240974 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5