2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 530406
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC2(C(=O)N(CCC2)CCOC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1nc2c(C)cccc2cc1CO
• InChI: InChI=1S/C22H29N3O3/c1-16-5-3-6-17-13-18(14-26)20(23-19(16)17)25-10-8-22(15-25)7-4-9-24(21(22)27)11-12-28-2/h3,5-6,13,26H,4,7-12,14-15H2,1-2H3
• InChIKey: ALMMRWASIYDBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-(hydroxymethyl)-8-methylquinolin-2-yl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.685477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2256598
• LogD (pH = 7.4): 2.479925
• Log P: 2.484407
• 摩尔折射率: 110.2349 cm^3
• 极化性: 42.99469 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 0.34
• LOG S: -3.6
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5