7-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 518289
• 分子式: C14H14ClN5O3
• 平均质量: 335.74566
• 单一同位素质量: 335.07851701
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CC2(OC(=O)N(C2)C)CC1
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C14H14ClN5O3/c1-18-7-14(23-13(18)22)2-3-19(8-14)11(21)10-6-20-5-9(15)4-16-12(20)17-10/h4-6H,2-3,7-8H2,1H3
• InChIKey: CKFAUVHXSXWNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC传统名: 7-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3395482
• LogD (pH = 7.4): -0.33954212
• Log P: -0.33954203
• 摩尔折射率: 82.4953 cm^3
• 极化性: 30.679054 Å^3
• 极化表面积: 80.04 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: 5
• 质子供体: 0
• Log P: -0.5
• LOG S: -2.53
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1