3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 217633
• 分子式: C23H21N3O5
• 平均质量: 419.42994
• 单一同位素质量: 419.14812079
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCc2cnccc2)C=C3)CN(C1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)Cc1ccc3c(c1)OCO3)O2)NCc1cccnc1
• InChI: InChI=1S/C23H21N3O5/c27-21(25-10-15-2-1-7-24-9-15)19-17-5-6-23(31-17)12-26(22(28)20(19)23)11-14-3-4-16-18(8-14)30-13-29-16/h1-9,17,19-20H,10-13H2,(H,25,27)/t17-,19-,20+,23-/m0/s1
• InChIKey: KPXAOELHTHDUFL-YPIYEQTHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-N-(pyridin-3-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164273543
• PubChem CID: 40826813

理论计算性质

• Acid pKa: 14.742456
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35423067
• LogD (pH = 7.4): 0.42575598
• Log P: 0.42676973
• 摩尔折射率: 109.5056 cm^3
• 极化性: 42.46972 Å^3
• 极化表面积: 89.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds