N,N-dimethyl-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 785401
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)CC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-21(2)19(24)15-23-11-9-20(10-12-23)13-18(14-22(3)16-20)17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
• InChIKey: OEEAQNQKQSINCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: N,N-dimethyl-2-{2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: N,N-dimethyl-2-(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.9725373
• LogD (pH = 7.4): -1.0775583
• Log P: 1.6437826
• 摩尔折射率: 99.7915 cm^3
• 极化性: 38.85323 Å^3
• 极化表面积: 26.79 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: 2.34
• LOG S: -3.6
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3