7-(cyclopropylmethyl)-2-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 724008
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1cnc2n(c1=O)cccc2)CC1CC1
• InChI: InChI=1S/C21H24N4O3/c26-18(16-12-22-17-4-1-2-10-25(17)19(16)27)24-11-8-21(14-24)7-3-9-23(20(21)28)13-15-5-6-15/h1-2,4,10,12,15H,3,5-9,11,13-14H2
• InChIKey: AETRPJUIELGNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 3-{[7-(cyclopropylmethyl)-6-oxo-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49820343
• LogD (pH = 7.4): 0.49820518
• Log P: 0.49820518
• 摩尔折射率: 105.1739 cm^3
• 极化性: 39.42464 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.51
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 3