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

• ChemBase编号: 861117
• 分子式: C22H26N4O5
• 平均质量: 426.46564
• 单一同位素质量: 426.19031995
• SMILES: N1(C(=O)Cc2cnccc2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)Cc1cccnc1
• InChI: InChI=1S/C22H26N4O5/c1-30-22(29)6-10-25-13-19(31-16-17-4-8-23-9-5-17)14-26(15-21(25)28)20(27)11-18-3-2-7-24-12-18/h2-5,7-9,12,19H,6,10-11,13-16H2,1H3
• InChIKey: PJLBUWSLRQMETC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443043
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.82437986
• LogD (pH = 7.4): -0.64159644
• Log P: -0.6389186
• 摩尔折射率: 111.278 cm^3
• 极化性: 43.42097 Å^3
• 极化表面积: 101.93 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: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.35
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 8