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

• ChemBase编号: 488493
• 分子式: C20H27N3O6
• 平均质量: 405.44488
• 单一同位素质量: 405.1899856
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(CC(C1)OCc1ccncc1)CCC(=O)OC
• Canonical SMILES: COC(=O)CCN1CC(OCc2ccncc2)CN(CC1=O)C(=O)C1COCC1
• InChI: InChI=1S/C20H27N3O6/c1-27-19(25)4-8-22-10-17(29-13-15-2-6-21-7-3-15)11-23(12-18(22)24)20(26)16-5-9-28-14-16/h2-3,6-7,16-17H,4-5,8-14H2,1H3
• InChIKey: PWKMVNHRABLNCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.443033
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.227669
• LogD (pH = 7.4): -1.1247723
• Log P: -1.1232414
• 摩尔折射率: 102.7087 cm^3
• 极化性: 40.26853 Å^3
• 极化表面积: 98.27 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: 7
• 质子供体: 0
• Log P: 1.5
• LOG S: -0.07
• 极化表面积: 98.27 Å^2
• 可自由旋转的化学键: 7