9-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 443355
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1ccc(SC)cc1)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)Cc2ccc(cc2)SC)CCC1=O
• InChI: InChI=1S/C21H28N2O2S/c1-3-12-23-16-21(9-8-19(23)24)10-13-22(14-11-21)20(25)15-17-4-6-18(26-2)7-5-17/h3-7H,1,8-16H2,2H3
• InChIKey: HHRHNPGQRDPJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{2-[4-(methylsulfanyl)phenyl]acetyl}-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-allyl-9-{[4-(methylthio)phenyl]acetyl}-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4954135
• LogD (pH = 7.4): 2.495414
• Log P: 2.495414
• 摩尔折射率: 108.0649 cm^3
• 极化性: 41.709343 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.43
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5