3-methyl-8-(2,3,6-trimethylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 566779
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC3(CC1)OC(=O)N(C3)C)c(c(n2)C)C
• InChI: InChI=1S/C21H25N3O3/c1-13-5-6-17-16(11-13)18(14(2)15(3)22-17)19(25)24-9-7-21(8-10-24)12-23(4)20(26)27-21/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: HHKGYDQVXIYYFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-8-(2,3,6-trimethylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-methyl-8-(2,3,6-trimethylquinoline-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-methyl-8-[(2,3,6-trimethylquinolin-4-yl)carbonyl]-1-oxa-3,8-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): 2.2002718
• LogD (pH = 7.4): 2.212187
• Log P: 2.2123413
• 摩尔折射率: 102.7915 cm^3
• 极化性: 40.242844 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 1