2-cyclopropyl-8-(4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 505226
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: N1(C(=O)CCC2(C1)CN(c1nc3c(c(c1)C)cccc3)CCC2)C1CC1
• Canonical SMILES: O=C1CCC2(CN1C1CC1)CCCN(C2)c1cc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-16-13-20(23-19-6-3-2-5-18(16)19)24-12-4-10-22(14-24)11-9-21(26)25(15-22)17-7-8-17/h2-3,5-6,13,17H,4,7-12,14-15H2,1H3
• InChIKey: WFFOHQMZNSNOBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-(4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-(4-methylquinolin-2-yl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-(4-methyl-2-quinolinyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.785439
• LogD (pH = 7.4): 3.7889173
• Log P: 3.8528385
• 摩尔折射率: 103.9819 cm^3
• 极化性: 40.984653 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2