3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218522
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCc2c(OC)cccc2)C=C3)CN(C1=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2
• InChI: InChI=1S/C27H27N3O4/c1-33-21-9-5-2-6-18(21)15-29-25(31)23-22-10-12-27(34-22)16-30(26(32)24(23)27)13-11-17-14-28-20-8-4-3-7-19(17)20/h2-10,12,14,22-24,28H,11,13,15-16H2,1H3,(H,29,31)/t22-,23+,24+,27-/m0/s1
• InChIKey: LWWGFURJWFMOSA-VNAWGFGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC传统名: 3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

登记号

• PubChem SID: 164274432
• PubChem CID: 25585578

理论计算性质

• Acid pKa: 15.167164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2509606
• LogD (pH = 7.4): 2.2509606
• Log P: 2.2509606
• 摩尔折射率: 128.2003 cm^3
• 极化性: 50.41676 Å^3
• 极化表面积: 83.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds