6-(benzyloxy)-4-[2-(methylsulfanyl)acetyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one

• ChemBase编号: 396640
• 分子式: C22H31N3O4S
• 平均质量: 433.56424
• 单一同位素质量: 433.20352749
• SMILES: N1(CC(=O)N(CC(C1)OCc1ccccc1)CCCN1C(=O)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CC(OCc2ccccc2)CN(C(=O)C1)CCCN1CCCC1=O
• InChI: InChI=1S/C22H31N3O4S/c1-30-17-22(28)25-14-19(29-16-18-7-3-2-4-8-18)13-24(21(27)15-25)12-6-11-23-10-5-9-20(23)26/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: JBYUDXBSLSMDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-4-[2-(methylsulfanyl)acetyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-4-[2-(methylsulfanyl)acetyl]-1-[3-(2-oxopyrrolidin-1-yl)propyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-4-[(methylthio)acetyl]-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.447155
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.24727249
• LogD (pH = 7.4): 0.24727257
• Log P: 0.24727257
• 摩尔折射率: 117.848 cm^3
• 极化性: 45.73815 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -1.26
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 8