3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide

• ChemBase编号: 705582
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(CCN1CCC2(CC(CN(C2)CC)c2ccccc2)CC1)N(C)C
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)CCC(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-4-24-17-20(19-8-6-5-7-9-19)16-22(18-24)11-14-25(15-12-22)13-10-21(26)23(2)3/h5-9,20H,4,10-18H2,1-3H3
• InChIKey: IECISRBKOKRVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide
• IUPAC传统名: 3-{2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}-N,N-dimethylpropanamide
• 别名: 3-(2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.233866
• LogD (pH = 7.4): -1.5644481
• Log P: 2.2376032
• 摩尔折射率: 109.2395 cm^3
• 极化性: 42.5436 Å^3
• 极化表面积: 26.79 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: 3.04
• LOG S: -4.4
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5