7-(cyclopropylmethyl)-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decane

• ChemBase编号: 471740
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1cccn2)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C20H27N5O/c1-15-17(25-10-3-8-21-19(25)22-15)18(26)24-11-7-20(14-24)6-2-9-23(13-20)12-16-4-5-16/h3,8,10,16H,2,4-7,9,11-14H2,1H3
• InChIKey: KYHFYESNIQNDJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decane
• 别名: 7-(cyclopropylmethyl)-2-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.9272058
• LogD (pH = 7.4): -1.7372351
• Log P: 0.4850182
• 摩尔折射率: 102.854 cm^3
• 极化性: 38.455444 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -3.53
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 3