2-methyl-8-(2-methyl-1,8-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 616568
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)c(nc2c(c1)cccn2)C
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C19H24N4O/c1-14-16(12-15-4-3-8-20-17(15)21-14)18(24)23-10-6-19(7-11-23)5-9-22(2)13-19/h3-4,8,12H,5-7,9-11,13H2,1-2H3
• InChIKey: IXBVSTARNBWIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(2-methyl-1,8-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-(2-methyl-1,8-naphthyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-3-[(2-methyl-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]-1,8-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.314192
• LogD (pH = 7.4): -0.99579203
• Log P: 1.05947
• 摩尔折射率: 95.7941 cm^3
• 极化性: 36.619377 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.36
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1