N,N-dimethyl-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide

• ChemBase编号: 386728
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC2(C1)CN(CC(=O)N(C)C)CCC2)CCc1ccccc1
• Canonical SMILES: O=C(N(C)C)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-22(2)20(26)15-23-13-6-11-21(16-23)12-9-19(25)24(17-21)14-10-18-7-4-3-5-8-18/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: UYKONTVGZIYICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-2-yl]acetamide
• 别名: N,N-dimethyl-2-[9-oxo-8-(2-phenylethyl)-2,8-diazaspiro[5.5]undec-2-yl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.87273455
• LogD (pH = 7.4): 0.8475696
• Log P: 1.3621475
• 摩尔折射率: 104.064 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 43.86 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: 2.02
• LOG S: -3.53
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5