N-methyl-6-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carboxamide

• ChemBase编号: 632627
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C12(C(=O)N(CCC2)CCC)CN(c2nc(C(=O)NC)ccc2)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)c1cccc(n1)C(=O)NC
• InChI: InChI=1S/C18H26N4O2/c1-3-10-21-11-5-8-18(17(21)24)9-12-22(13-18)15-7-4-6-14(20-15)16(23)19-2/h4,6-7H,3,5,8-13H2,1-2H3,(H,19,23)
• InChIKey: HRPCXAKZGQSJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carboxamide
• IUPAC传统名: N-methyl-6-{6-oxo-7-propyl-2,7-diazaspiro[4.5]decan-2-yl}pyridine-2-carboxamide
• 别名: N-methyl-6-(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.612308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7490846
• LogD (pH = 7.4): 1.7494758
• Log P: 1.7494808
• 摩尔折射率: 94.1318 cm^3
• 极化性: 35.271908 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.86
• LOG S: -2.19
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4