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

• ChemBase编号: 727785
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: N1(C(C(=O)NCc2cn(nc2)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)NCc1cnn(c1)C)CCN(CC2)C
• InChI: InChI=1S/C18H31N5O/c1-4-7-23-14-18(5-8-21(2)9-6-18)10-16(23)17(24)19-11-15-12-20-22(3)13-15/h12-13,16H,4-11,14H2,1-3H3,(H,19,24)
• InChIKey: GFUCFFPILYXCQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.424494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.6717806
• LogD (pH = 7.4): -3.0322857
• Log P: 0.7203809
• 摩尔折射率: 108.2611 cm^3
• 极化性: 37.479076 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: 0.27
• LOG S: -3.17
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5