7-methoxy-1-[2-(morpholin-4-yl)ethyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1H-indole-3-carboxamide

• ChemBase编号: 128495
• 分子式: C26H37N3O3
• 平均质量: 439.59028
• 单一同位素质量: 439.28349206
• SMILES: COc1c2n(CCN3CCOCC3)cc(C(=O)N[C@H]3[C@@]4(C)CC[C@H](C4)C3(C)C)c2ccc1
• Canonical SMILES: COc1cccc2c1n(CCN1CCOCC1)cc2C(=O)N[C@H]1[C@@]2(C)CC[C@@H](C1(C)C)C2
• InChI: InChI=1S/C26H37N3O3/c1-25(2)18-8-9-26(3,16-18)24(25)27-23(30)20-17-29(11-10-28-12-14-32-15-13-28)22-19(20)6-5-7-21(22)31-4/h5-7,17-18,24H,8-16H2,1-4H3,(H,27,30)/t18-,24-,26+/m1/s1
• InChIKey: VQGDMQICNRCQEH-UFKXBGGNSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-1-[2-(morpholin-4-yl)ethyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1H-indole-3-carboxamide
• IUPAC传统名: 7-methoxy-1-[2-(morpholin-4-yl)ethyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]indole-3-carboxamide
• 别名: N-(S)-Fenchyl-1-(2-morpholinoethyl)-7-methoxyindole-3-carboxamide

登记号

• PubChem SID: 162222802
• PubChem CID: 71308243; 44307202
• Chemspider ID: 26286811
• 维基百科标题: N-(S)-Fenchyl-1-(2-morpholinoethyl)-7-methoxyindole-3-carboxamide

理论计算性质

• Acid pKa: 15.51475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3010378
• LogD (pH = 7.4): 3.5664182
• Log P: 3.6764154
• 摩尔折射率: 126.4721 cm^3
• 极化性: 50.314587 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

药理学性质

• 法定药品分级: uncontrolled