methyl 3-{4-[2-(methylsulfanyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate

• ChemBase编号: 828628
• 分子式: C18H25N3O5S
• 平均质量: 395.4732
• 单一同位素质量: 395.15149192
• SMILES: N1(CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)CCC(=O)OC
• InChI: InChI=1S/C18H25N3O5S/c1-25-18(24)5-8-20-9-15(26-12-14-3-6-19-7-4-14)10-21(11-16(20)22)17(23)13-27-2/h3-4,6-7,15H,5,8-13H2,1-2H3
• InChIKey: ADKRZSOHAIWZDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[2-(methylsulfanyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-[2-(methylsulfanyl)acetyl]-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl}propanoate
• 别名: methyl 3-[4-[(methylthio)acetyl]-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 19.442354
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.74643886
• LogD (pH = 7.4): -0.6435423
• Log P: -0.64201134
• 摩尔折射率: 101.1932 cm^3
• 极化性: 39.656715 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.09
• LOG S: -1.0
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7