3-[2-(dimethylamino)ethyl]-8-[(2-methoxyquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 421367
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(nc3c(c1)cccc3)OC)CC2)CCN(C)C
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC2(CC1)OC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C22H30N4O3/c1-24(2)12-13-26-16-22(29-21(26)27)8-10-25(11-9-22)15-18-14-17-6-4-5-7-19(17)23-20(18)28-3/h4-7,14H,8-13,15-16H2,1-3H3
• InChIKey: SAMQXFFBUCTRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-[(2-methoxyquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-[(2-methoxyquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(dimethylamino)ethyl]-8-[(2-methoxyquinolin-3-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0752826
• LogD (pH = 7.4): 0.43164414
• Log P: 2.1529634
• 摩尔折射率: 112.5843 cm^3
• 极化性: 45.05489 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.21
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 6