2-(3-methoxypropyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

• ChemBase编号: 828356
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCCOC)CC1)N(c1ccccc1)C
• Canonical SMILES: COCCCN1CC2(CCN(CC2)C(=O)N(c2ccccc2)C)CCC1=O
• InChI: InChI=1S/C21H31N3O3/c1-22(18-7-4-3-5-8-18)20(26)23-14-11-21(12-15-23)10-9-19(25)24(17-21)13-6-16-27-2/h3-5,7-8H,6,9-17H2,1-2H3
• InChIKey: RHHXSPAHHOUMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• IUPAC传统名: 2-(3-methoxypropyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide
• 别名: 2-(3-methoxypropyl)-N-methyl-3-oxo-N-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0863562
• LogD (pH = 7.4): 1.0863564
• Log P: 1.0863564
• 摩尔折射率: 105.578 cm^3
• 极化性: 40.731483 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5