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

• ChemBase编号: 529703
• 分子式: C21H37N5O
• 平均质量: 375.55138
• 单一同位素质量: 375.29981083
• SMILES: N1(C(C(=O)N(CCCc2cn(nc2)C)C)CC2(C1)CCN(CC2)C)CCC
• Canonical SMILES: CCCN1CC2(CC1C(=O)N(CCCc1cnn(c1)C)C)CCN(CC2)C
• InChI: InChI=1S/C21H37N5O/c1-5-10-26-17-21(8-12-23(2)13-9-21)14-19(26)20(27)24(3)11-6-7-18-15-22-25(4)16-18/h15-16,19H,5-14,17H2,1-4H3
• InChIKey: SPDKJHWUMNMFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,8-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N,8-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N,8-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-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): -4.937734
• LogD (pH = 7.4): -2.4072566
• Log P: 1.6772869
• 摩尔折射率: 122.5138 cm^3
• 极化性: 43.007008 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.09
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7