2-[(2-methoxyquinolin-3-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 589954
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C12(C(=O)N(CCC2)C)CN(Cc2c(nc3c(c2)cccc3)OC)CC1
• Canonical SMILES: COc1nc2ccccc2cc1CN1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H25N3O2/c1-22-10-5-8-20(19(22)24)9-11-23(14-20)13-16-12-15-6-3-4-7-17(15)21-18(16)25-2/h3-4,6-7,12H,5,8-11,13-14H2,1-2H3
• InChIKey: VDSMEZCBRBHWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxyquinolin-3-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[(2-methoxyquinolin-3-yl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(2-methoxy-3-quinolinyl)methyl]-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): -0.77647686
• LogD (pH = 7.4): 0.77965707
• Log P: 2.4609926
• 摩尔折射率: 97.9116 cm^3
• 极化性: 39.163822 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3