N,2-diethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 459345
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)NCC)CC2)CC
• Canonical SMILES: CCNC(=O)N1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-3-21-19(25)23-12-10-20(11-13-23)14-17(16-8-6-5-7-9-16)18(24)22(4-2)15-20/h5-9,17H,3-4,10-15H2,1-2H3,(H,21,25)
• InChIKey: VWYSBTLXSLNFFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-diethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: N,2-diethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: N,2-diethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433081
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5821435
• LogD (pH = 7.4): 1.5821438
• Log P: 1.5821438
• 摩尔折射率: 99.1615 cm^3
• 极化性: 38.202442 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: 2.68
• LOG S: -3.99
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3