N-ethyl-2-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N-methylacetamide

• ChemBase编号: 487950
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(CN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)N(CC)C
• Canonical SMILES: CCN(C(=O)CN1CCC2(CC1)CN(CC)CC(C2)c1ccccc1)C
• InChI: InChI=1S/C22H35N3O/c1-4-23(3)21(26)17-25-13-11-22(12-14-25)15-20(16-24(5-2)18-22)19-9-7-6-8-10-19/h6-10,20H,4-5,11-18H2,1-3H3
• InChIKey: HGHXNOAOMQMBJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3342867
• LogD (pH = 7.4): -0.62026733
• Log P: 2.3573985
• 摩尔折射率: 109.2887 cm^3
• 极化性: 42.5436 Å^3
• 极化表面积: 26.79 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: 3.4
• LOG S: -4.71
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5