2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 824797
• 分子式: C21H29ClN4O
• 平均质量: 388.93416
• 单一同位素质量: 388.20298925
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CCC2(C1)CCCN(C2)CC(C)(C)C
• InChI: InChI=1S/C21H29ClN4O/c1-20(2,3)13-24-9-4-7-21(14-24)8-10-25(15-21)19(27)17-12-26-11-16(22)5-6-18(26)23-17/h5-6,11-12H,4,7-10,13-15H2,1-3H3
• InChIKey: URQWKVCIHPLSCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane
• 别名: 2-[(6-chloroimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17534573
• LogD (pH = 7.4): 1.0980477
• Log P: 3.217523
• 摩尔折射率: 110.1649 cm^3
• 极化性: 42.01351 Å^3
• 极化表面积: 40.85 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: 3.74
• LOG S: -4.32
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3