2-[2-(dimethylamino)ethyl]-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 528258
• 分子式: C21H33N3OS
• 平均质量: 375.57122
• 单一同位素质量: 375.23443369
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(SC)cccc1)CC2)CCN(C)C
• Canonical SMILES: CSc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H33N3OS/c1-22(2)14-15-24-17-21(9-8-20(24)25)10-12-23(13-11-21)16-18-6-4-5-7-19(18)26-3/h4-7H,8-17H2,1-3H3
• InChIKey: LOFJZTHQAPNQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-{[2-(methylsulfanyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-[2-(methylthio)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.570798
• LogD (pH = 7.4): -0.18921356
• Log P: 2.4460475
• 摩尔折射率: 112.5408 cm^3
• 极化性: 43.811108 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6