4-(6-chloroquinolin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 656522
• 分子式: C20H25ClN4O
• 平均质量: 372.8917
• 单一同位素质量: 372.17168912
• SMILES: N1(c2c3c(ncc2)ccc(c3)Cl)CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCN(C2(C1)CCC(=O)N(CC2)C)C
• InChI: InChI=1S/C20H25ClN4O/c1-23-10-8-20(7-5-19(23)26)14-25(12-11-24(20)2)18-6-9-22-17-4-3-15(21)13-16(17)18/h3-4,6,9,13H,5,7-8,10-12,14H2,1-2H3
• InChIKey: PNZSWOQYOSARHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-chloroquinolin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-(6-chloroquinolin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-(6-chloroquinolin-4-yl)-1,9-dimethyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7344279
• LogD (pH = 7.4): 0.821683
• Log P: 2.206146
• 摩尔折射率: 104.8736 cm^3
• 极化性: 41.46982 Å^3
• 极化表面积: 39.68 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: 0
• Log P: 3.05
• LOG S: -4.52
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 1