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

• ChemBase编号: 217408
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: [C@H]12[C@]3(O[C@@H]([C@@H]1C(=O)NC1CCCC1)C=C3)CN(C2=O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C([C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1c[nH]c3c1cccc3)O2)NC1CCCC1
• InChI: InChI=1S/C24H27N3O3/c28-22(26-16-5-1-2-6-16)20-19-9-11-24(30-19)14-27(23(29)21(20)24)12-10-15-13-25-18-8-4-3-7-17(15)18/h3-4,7-9,11,13,16,19-21,25H,1-2,5-6,10,12,14H2,(H,26,28)/t19-,20+,21+,24-/m1/s1
• InChIKey: BKUUIFFOXCFCCJ-MDAIXWLXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273318
• PubChem CID: 71753269

理论计算性质

• Acid pKa: 15.353287
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0388603
• LogD (pH = 7.4): 2.0388606
• Log P: 2.0388606
• 摩尔折射率: 113.5377 cm^3
• 极化性: 44.944653 Å^3
• 极化表面积: 74.43 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