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

• ChemBase编号: 217273
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: [C@H]12[C@@]3(O[C@H]([C@@H]2C(=O)NCCN2CCOCC2)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)NCCN1CCOCC1
• InChI: InChI=1S/C25H30N4O4/c30-23(26-8-10-28-11-13-32-14-12-28)21-20-5-7-25(33-20)16-29(24(31)22(21)25)9-6-17-15-27-19-4-2-1-3-18(17)19/h1-5,7,15,20-22,27H,6,8-14,16H2,(H,26,30)/t20-,21-,22+,25-/m0/s1
• InChIKey: WGFFASBCXBZDDT-FUCAVZNHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273183
• PubChem CID: 71753266

理论计算性质

• Acid pKa: 15.376424
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.21724227
• LogD (pH = 7.4): 0.4627848
• Log P: 0.48430285
• 摩尔折射率: 124.2181 cm^3
• 极化性: 49.00712 Å^3
• 极化表面积: 86.9 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

• 分类: Derivatives & analogs of Natural Compounds