2-ethyl-3-oxo-4-phenyl-N-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 549393
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)NC(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)NC(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-4-23-15-21(10-12-24(13-11-21)20(26)22-16(2)3)14-18(19(23)25)17-8-6-5-7-9-17/h5-9,16,18H,4,10-15H2,1-3H3,(H,22,26)
• InChIKey: WWIPOEXCCQSQMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-oxo-4-phenyl-N-(propan-2-yl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-ethyl-N-isopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-ethyl-N-isopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.36276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9987185
• LogD (pH = 7.4): 1.9987189
• Log P: 1.9987189
• 摩尔折射率: 103.5803 cm^3
• 极化性: 40.043766 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3