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

• ChemBase编号: 217977
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCCCN2CCOCC2)C=C3)CN(C1=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)NCCCN1CCOCC1
• InChI: InChI=1S/C26H32N4O4/c31-24(27-9-3-10-29-12-14-33-15-13-29)22-21-6-8-26(34-21)17-30(25(32)23(22)26)11-7-18-16-28-20-5-2-1-4-19(18)20/h1-2,4-6,8,16,21-23,28H,3,7,9-15,17H2,(H,27,31)/t21-,22+,23+,26-/m0/s1
• InChIKey: HUGRUTFDHAQGMM-JTKRFKOTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273887
• PubChem CID: 71753289

理论计算性质

• Acid pKa: 15.437829
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9689012
• LogD (pH = 7.4): 0.3976009
• Log P: 0.5442626
• 摩尔折射率: 129.0835 cm^3
• 极化性: 50.84782 Å^3
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 8
• 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