methyl 2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 518883
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)OC)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)OC)c1ccccc1
• InChI: InChI=1S/C19H28N2O2/c1-3-20-14-17(16-7-5-4-6-8-16)13-19(15-20)9-11-21(12-10-19)18(22)23-2/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: RGZYVNORVHQUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: methyl 2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: methyl 2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.6801238
• LogD (pH = 7.4): 0.5243451
• Log P: 2.7283833
• 摩尔折射率: 92.7347 cm^3
• 极化性: 36.16156 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.23
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3