2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 721811
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-4-22-15-18(17-8-6-5-7-9-17)14-20(16-22)10-12-23(13-11-20)19(24)21(2)3/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: ZIOZLSBUAXGFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-ethyl-N,N-dimethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1856085
• LogD (pH = 7.4): 0.018860208
• Log P: 2.2228987
• 摩尔折射率: 99.5812 cm^3
• 极化性: 38.4547 Å^3
• 极化表面积: 26.79 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: 3.56
• LOG S: -4.64
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2