7-(6-chloro-8-methylquinolin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 760511
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C1(=O)N(CC2(O1)CN(c1c3c(c(cc(c3)Cl)C)ncc1)CCC2)C
• Canonical SMILES: Clc1cc(C)c2c(c1)c(ccn2)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H20ClN3O2/c1-12-8-13(19)9-14-15(4-6-20-16(12)14)22-7-3-5-18(11-22)10-21(2)17(23)24-18/h4,6,8-9H,3,5,7,10-11H2,1-2H3
• InChIKey: SFFTTWTXZCAPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(6-chloro-8-methylquinolin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(6-chloro-8-methylquinolin-4-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(6-chloro-8-methyl-4-quinolinyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2408316
• LogD (pH = 7.4): 3.231479
• Log P: 3.4390488
• 摩尔折射率: 93.2996 cm^3
• 极化性: 36.875507 Å^3
• 极化表面积: 45.67 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: 3.25
• LOG S: -4.5
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 1