4-[(8-chloroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 765068
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: C12(N(CCN(C1)Cc1nc3c(Cl)cccc3cc1)C)CCC(=O)NCC2
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C20H25ClN4O/c1-24-11-12-25(14-20(24)8-7-18(26)22-10-9-20)13-16-6-5-15-3-2-4-17(21)19(15)23-16/h2-6H,7-14H2,1H3,(H,22,26)
• InChIKey: KGHFPKDMVPDQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-chloroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[(8-chloroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(8-chloroquinolin-2-yl)methyl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 14.612459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2302824
• LogD (pH = 7.4): 0.4210544
• Log P: 1.8972946
• 摩尔折射率: 103.5688 cm^3
• 极化性: 41.89141 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 2