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

• ChemBase编号: 317562
• 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(c1nc3c(c(c1)C)ccc(c3)Cl)CCC2)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C18H20ClN3O2/c1-12-8-16(20-15-9-13(19)4-5-14(12)15)22-7-3-6-18(11-22)10-21(2)17(23)24-18/h4-5,8-9H,3,6-7,10-11H2,1-2H3
• InChIKey: FLGHRUFRWIZDFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(7-chloro-4-methylquinolin-2-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-(7-chloro-4-methylquinolin-2-yl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-(7-chloro-4-methyl-2-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): 3.7040503
• LogD (pH = 7.4): 4.0272427
• Log P: 4.0335064
• 摩尔折射率: 93.6131 cm^3
• 极化性: 36.878006 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: 2.28
• LOG S: -3.67
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 1