ethyl (1S)-2-(cyclohexylcarbamoyl)-1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-1-carboxylate

• ChemBase编号: 193071
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c12[C@](N(C(=O)NC3CCCCC3)CCc1c1c([nH]2)cccc1)(C(=O)OCC)C
• Canonical SMILES: CCOC(=O)[C@@]1(C)N(CCc2c1[nH]c1c2cccc1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C22H29N3O3/c1-3-28-20(26)22(2)19-17(16-11-7-8-12-18(16)24-19)13-14-25(22)21(27)23-15-9-5-4-6-10-15/h7-8,11-12,15,24H,3-6,9-10,13-14H2,1-2H3,(H,23,27)/t22-/m0/s1
• InChIKey: QZACGQFQTAYJOP-QFIPXVFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248981
• PubChem CID: 7082170

理论计算性质

• Acid pKa: 14.801216
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.514997
• LogD (pH = 7.4): 3.514997
• Log P: 3.514997
• 摩尔折射率: 107.794 cm^3
• 极化性: 42.955276 Å^3
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4
• 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