9-[3-(methylsulfanyl)butyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 428957
• 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(CCC(SC)C)CC2)CCc1cnccc1
• Canonical SMILES: CSC(CCN1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)C
• InChI: InChI=1S/C21H33N3OS/c1-18(26-2)6-12-23-14-9-21(10-15-23)8-5-20(25)24(17-21)13-7-19-4-3-11-22-16-19/h3-4,11,16,18H,5-10,12-15,17H2,1-2H3
• InChIKey: HBZVDCJVMLFOKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(methylsulfanyl)butyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[3-(methylsulfanyl)butyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[3-(methylthio)butyl]-2-(2-pyridin-3-ylethyl)-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): -1.3341554
• LogD (pH = 7.4): -0.15991323
• Log P: 2.1912081
• 摩尔折射率: 110.6662 cm^3
• 极化性: 43.237694 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.94
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7