3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 839118
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C24H32N4O2/c29-22(20-15-25-21-9-4-5-13-28(21)23(20)30)27-14-11-24(18-27)10-6-12-26(17-24)16-19-7-2-1-3-8-19/h4-5,9,13,15,19H,1-3,6-8,10-12,14,16-18H2
• InChIKey: HIXLVIPWMXJFGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decane-2-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[7-(cyclohexylmethyl)-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): -1.0420672
• LogD (pH = 7.4): -0.23020783
• Log P: 2.4277844
• 摩尔折射率: 119.1456 cm^3
• 极化性: 45.23481 Å^3
• 极化表面积: 56.22 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: 2.01
• LOG S: -3.99
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 3