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

• ChemBase编号: 632493
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CN(C)C)CCC2(CC(CN(C2)CC)c2ccccc2)CC1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)CN(C)C)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-4-23-15-19(18-8-6-5-7-9-18)14-21(17-23)10-12-24(13-11-21)20(25)16-22(2)3/h5-9,19H,4,10-17H2,1-3H3
• InChIKey: KQLLEIODEFWPJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.3983006
• LogD (pH = 7.4): -0.5569116
• Log P: 2.0005906
• 摩尔折射率: 104.5401 cm^3
• 极化性: 40.698334 Å^3
• 极化表面积: 26.79 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: 3.08
• LOG S: -4.33
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4