8-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 848158
• 分子式: C16H18ClN5O2
• 平均质量: 347.79942
• 单一同位素质量: 347.11490252
• SMILES: c1(nc2n(c1)cc(cn2)Cl)C(=O)N1CCC2(CN(C(=O)C2)C)CC1
• Canonical SMILES: Clc1cnc2n(c1)cc(n2)C(=O)N1CCC2(CC1)CC(=O)N(C2)C
• InChI: InChI=1S/C16H18ClN5O2/c1-20-10-16(6-13(20)23)2-4-21(5-3-16)14(24)12-9-22-8-11(17)7-18-15(22)19-12/h7-9H,2-6,10H2,1H3
• InChIKey: ILSCIRRWJNNKDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{6-chloroimidazo[1,2-a]pyrimidine-2-carbonyl}-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6-chloroimidazo[1,2-a]pyrimidin-2-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4648493
• LogD (pH = 7.4): -0.46484306
• Log P: -0.464843
• 摩尔折射率: 90.6553 cm^3
• 极化性: 33.575043 Å^3
• 极化表面积: 70.81 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: 4
• 质子供体: 0
• Log P: -0.04
• LOG S: -3.01
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1