2-cyclopropyl-8-(8-methoxyquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 778964
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc3c(OC)cccc3cc1)CCC2)C1CC1
• Canonical SMILES: COc1cccc2c1nc(cc2)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C22H27N3O2/c1-27-18-5-2-4-16-6-9-19(23-21(16)18)24-13-3-11-22(14-24)12-10-20(26)25(15-22)17-7-8-17/h2,4-6,9,17H,3,7-8,10-15H2,1H3
• InChIKey: KVWIBIBVPYNOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(8-methoxyquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(8-methoxyquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(8-methoxy-2-quinolinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.167595
• LogD (pH = 7.4): 3.1815648
• Log P: 3.181746
• 摩尔折射率: 105.4039 cm^3
• 极化性: 41.725643 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3