2-ethyl-9-[2-(methylsulfanyl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 843730
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CSC)CC2)CC
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O2S/c1-3-21-15-20(9-11-22(12-10-20)18(23)14-25-2)13-17(19(21)24)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: IIXLGQNCNZMHQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-[2-(methylsulfanyl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-[2-(methylsulfanyl)acetyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[(methylthio)acetyl]-4-phenyl-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): 1.9487798
• LogD (pH = 7.4): 1.94878
• Log P: 1.94878
• 摩尔折射率: 103.3197 cm^3
• 极化性: 40.129498 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4