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

• ChemBase编号: 578112
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: C(=O)(C1N(CC2(C1)CCN(CC2)C)CCC)N(Cc1cn(nc1)C)C
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(Cc1cnn(c1)C)C)CCN(CC2)C
• InChI: InChI=1S/C19H33N5O/c1-5-8-24-15-19(6-9-21(2)10-7-19)11-17(24)18(25)22(3)13-16-12-20-23(4)14-16/h12,14,17H,5-11,13,15H2,1-4H3
• InChIKey: IYFBKSWPRUUNRT-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.579937
• LogD (pH = 7.4): -2.9918895
• Log P: 0.9440569
• 摩尔折射率: 113.1578 cm^3
• 极化性: 39.320618 Å^3
• 极化表面积: 44.61 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: 0
• Log P: 0.56
• LOG S: -2.21
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5