8-(2-methoxyethyl)-N-methyl-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 615582
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCOC)CCC1)N(c1ccccc1)C
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)N(c2ccccc2)C)CCC1=O
• InChI: InChI=1S/C20H29N3O3/c1-21(17-7-4-3-5-8-17)19(25)23-12-6-10-20(16-23)11-9-18(24)22(15-20)13-14-26-2/h3-5,7-8H,6,9-16H2,1-2H3
• InChIKey: PPDQUGKFERCUEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-methoxyethyl)-N-methyl-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-(2-methoxyethyl)-N-methyl-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-(2-methoxyethyl)-N-methyl-9-oxo-N-phenyl-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1823039
• LogD (pH = 7.4): 1.1823041
• Log P: 1.1823041
• 摩尔折射率: 100.5586 cm^3
• 极化性: 38.89268 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.61
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4