methyl (3S)-2-[2-(2-ethylpiperidin-1-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 201685
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)CN2C(CC)CCCC2)[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC
• Canonical SMILES: CCC1CCCCN1CC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)OC)cccc3
• InChI: InChI=1S/C22H29N3O3/c1-3-15-8-6-7-11-24(15)14-21(26)25-13-19-17(12-20(25)22(27)28-2)16-9-4-5-10-18(16)23-19/h4-5,9-10,15,20,23H,3,6-8,11-14H2,1-2H3/t15?,20-/m0/s1
• InChIKey: FKCDQXJINAXMSS-MBABXSBOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-2-[2-(2-ethylpiperidin-1-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-2-[2-(2-ethylpiperidin-1-yl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164257595
• PubChem CID: 16399905

理论计算性质

• Acid pKa: 15.358082
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21858706
• LogD (pH = 7.4): 1.986014
• Log P: 2.7169843
• 摩尔折射率: 108.2583 cm^3
• 极化性: 43.350464 Å^3
• 极化表面积: 65.64 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