2-ethyl-3-oxo-N-[(1R)-1-phenylpropyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 344972
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CC)CC1)N[C@@H](c1ccccc1)CC
• Canonical SMILES: CC[C@H](c1ccccc1)NC(=O)N1CCC2(CC1)CCC(=O)N(C2)CC
• InChI: InChI=1S/C21H31N3O2/c1-3-18(17-8-6-5-7-9-17)22-20(26)24-14-12-21(13-15-24)11-10-19(25)23(4-2)16-21/h5-9,18H,3-4,10-16H2,1-2H3,(H,22,26)/t18-/m1/s1
• InChIKey: JZPSWWKOVBXWFB-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-oxo-N-[(1R)-1-phenylpropyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-ethyl-3-oxo-N-[(1R)-1-phenylpropyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-ethyl-3-oxo-N-[(1R)-1-phenylpropyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.285733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2121158
• LogD (pH = 7.4): 2.2121162
• Log P: 2.2121162
• 摩尔折射率: 103.2988 cm^3
• 极化性: 40.04283 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.25
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4