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

• ChemBase编号: 698712
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n2c(nc1C)nccc2)C(=O)N1CC2(C(=O)N(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1c(C)nc2n1cccn2)CC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-14-16(25-10-3-8-21-19(25)22-14)17(26)24-11-7-20(13-24)6-2-9-23(18(20)27)12-15-4-5-15/h3,8,10,15H,2,4-7,9,11-13H2,1H3
• InChIKey: HLZLWLOFLNNZAP-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]decan-6-one
• IUPAC传统名: 7-(cyclopropylmethyl)-2-{2-methylimidazo[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(cyclopropylmethyl)-2-[(2-methylimidazo[1,2-a]pyrimidin-3-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11093201
• LogD (pH = 7.4): -0.110856034
• Log P: -0.110855065
• 摩尔折射率: 102.6853 cm^3
• 极化性: 38.16792 Å^3
• 极化表面积: 70.81 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: 0.74
• LOG S: -2.51
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 3