methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate

• ChemBase编号: 516202
• 分子式: C22H29N3O5
• 平均质量: 415.48276
• 单一同位素质量: 415.21072104
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1CCC=CC1
• InChI: InChI=1S/C22H29N3O5/c1-29-21(27)9-12-24-13-19(30-16-17-7-10-23-11-8-17)14-25(15-20(24)26)22(28)18-5-3-2-4-6-18/h2-3,7-8,10-11,18-19H,4-6,9,12-16H2,1H3
• InChIKey: JCKSGZRGUJHMBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• IUPAC传统名: methyl 3-[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-6-(pyridin-4-ylmethoxy)-1,4-diazepan-1-yl]propanoate
• 别名: methyl 3-[4-(3-cyclohexen-1-ylcarbonyl)-2-oxo-6-(4-pyridinylmethoxy)-1,4-diazepan-1-yl]propanoate

理论计算性质

JChem

• Acid pKa: 19.44308
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39156646
• LogD (pH = 7.4): 0.49446362
• Log P: 0.4959946
• 摩尔折射率: 111.0318 cm^3
• 极化性: 42.95376 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -1.8
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 7