2-(2-methoxyquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 442229
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C12(C(=O)N(CCC2)C)CN(C(=O)c2c3c(nc(c2)OC)cccc3)CC1
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H23N3O3/c1-22-10-5-8-20(19(22)25)9-11-23(13-20)18(24)15-12-17(26-2)21-16-7-4-3-6-14(15)16/h3-4,6-7,12H,5,8-11,13H2,1-2H3
• InChIKey: FGZQRDKAIWFKPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(2-methoxyquinoline-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methoxyquinolin-4-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8175802
• LogD (pH = 7.4): 1.8175881
• Log P: 1.8175882
• 摩尔折射率: 98.2407 cm^3
• 极化性: 38.621994 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.72
• LOG S: -3.25
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2