9-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 541843
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N1CCC2(CCC1)CCNCC2
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C19H25ClN4O/c1-14-17(24-13-15(20)3-4-16(24)22-14)18(25)23-11-2-5-19(8-12-23)6-9-21-10-7-19/h3-4,13,21H,2,5-12H2,1H3
• InChIKey: MBEQKKUBEDNTOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-{6-chloro-2-methylimidazo[1,2-a]pyridine-3-carbonyl}-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8378063
• LogD (pH = 7.4): -1.3036152
• Log P: 1.4550146
• 摩尔折射率: 101.0789 cm^3
• 极化性: 38.260128 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 1