3-(3-methylbutyl)-8-[(6-methylquinolin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 847431
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c3c(nccc3)ccc1C)CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CC2(OC1=O)CCN(CC2)Cc1c(C)ccc2c1cccn2)C
• InChI: InChI=1S/C23H31N3O2/c1-17(2)8-12-26-16-23(28-22(26)27)9-13-25(14-10-23)15-20-18(3)6-7-21-19(20)5-4-11-24-21/h4-7,11,17H,8-10,12-16H2,1-3H3
• InChIKey: LYZREPFFLCBRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-8-[(6-methylquinolin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(3-methylbutyl)-8-[(6-methylquinolin-5-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(3-methylbutyl)-8-[(6-methylquinolin-5-yl)methyl]-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): 0.566579
• LogD (pH = 7.4): 2.1050262
• Log P: 3.821872
• 摩尔折射率: 111.2519 cm^3
• 极化性: 44.63378 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5