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

• ChemBase编号: 380087
• 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)NCC)CCC2)CCc1ccccc1
• Canonical SMILES: CCNC(=O)CN1CCCC2(C1)CCC(=O)N(C2)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-2-22-19(25)15-23-13-6-11-21(16-23)12-9-20(26)24(17-21)14-10-18-7-4-3-5-8-18/h3-5,7-8H,2,6,9-17H2,1H3,(H,22,25)
• InChIKey: HKDAOLZYAYLXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.730416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.58902127
• LogD (pH = 7.4): 1.0844871
• Log P: 1.4952793
• 摩尔折射率: 103.9159 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6