2-methyl-9-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 638684
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC2)CCCn1c(ncc1)C)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)CCCn1ccnc1C
• InChI: InChI=1S/C23H32N4O/c1-19-24-11-16-27(19)13-6-12-26-14-9-23(10-15-26)17-21(22(28)25(2)18-23)20-7-4-3-5-8-20/h3-5,7-8,11,16,21H,6,9-10,12-15,17-18H2,1-2H3
• InChIKey: QATTYOLPSJNFRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-9-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-methyl-9-[3-(2-methylimidazol-1-yl)propyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-methyl-9-[3-(2-methyl-1H-imidazol-1-yl)propyl]-4-phenyl-2,9-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): -2.4055035
• LogD (pH = 7.4): -0.3899105
• Log P: 1.8414544
• 摩尔折射率: 113.0663 cm^3
• 极化性: 43.642197 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.96
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5