2-(8-methoxy-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442443
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc3c(c(c2)C)cccc3OC)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(C)c2c(n1)c(OC)ccc2
• InChI: InChI=1S/C22H29N3O3/c1-16-14-19(23-20-17(16)6-4-7-18(20)28-3)25-11-9-22(15-25)8-5-10-24(21(22)26)12-13-27-2/h4,6-7,14H,5,8-13,15H2,1-3H3
• InChIKey: DUAVLPVUZDYAMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(8-methoxy-4-methylquinolin-2-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-(8-methoxy-4-methylquinolin-2-yl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0143075
• LogD (pH = 7.4): 3.0929813
• Log P: 3.0940855
• 摩尔折射率: 109.8822 cm^3
• 极化性: 43.059658 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 1.28
• LOG S: -3.09
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5