9-[(4-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 824287
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(CC(CC2(C1)CCN(Cc1nccc(c1)OC)CC2)c1ccccc1)C
• Canonical SMILES: COc1ccnc(c1)CN1CCC2(CC1)CN(C)CC(C2)c1ccccc1
• InChI: InChI=1S/C23H31N3O/c1-25-16-20(19-6-4-3-5-7-19)15-23(18-25)9-12-26(13-10-23)17-21-14-22(27-2)8-11-24-21/h3-8,11,14,20H,9-10,12-13,15-18H2,1-2H3
• InChIKey: JGDPAFNQKAOJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(4-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 9-[(4-methoxypyridin-2-yl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane
• 别名: 9-[(4-methoxy-2-pyridinyl)methyl]-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.592807
• LogD (pH = 7.4): 0.3076018
• Log P: 2.955991
• 摩尔折射率: 110.488 cm^3
• 极化性: 43.345795 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.73
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4