1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylamino)ethan-1-one

• ChemBase编号: 837335
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: N1(C(=O)CNC)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CNCC(=O)N1CCC2(CC1)CN(CC)CC(C2)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-3-22-15-18(17-7-5-4-6-8-17)13-20(16-22)9-11-23(12-10-20)19(24)14-21-2/h4-8,18,21H,3,9-16H2,1-2H3
• InChIKey: UKHQQJWGZZZGJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylamino)ethan-1-one
• IUPAC传统名: 1-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-2-(methylamino)ethanone
• 别名: 2-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N-methyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7668715
• LogD (pH = 7.4): -2.010942
• Log P: 1.6175426
• 摩尔折射率: 99.2454 cm^3
• 极化性: 38.85323 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.59
• LOG S: -3.81
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4