methyl (3S)-1-(2,5-dimethoxyphenyl)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 212746
• 分子式: C30H29N3O7
• 平均质量: 543.56716
• 单一同位素质量: 543.20055028
• SMILES: N1(C(c2c(C[C@H]1C(=O)OC)c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC)C(=O)Nc1c(C(=O)OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C1N(C(=O)Nc2ccccc2C(=O)OC)[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)OC)OC
• InChI: InChI=1S/C30H29N3O7/c1-37-17-13-14-25(38-2)21(15-17)27-26-20(18-9-5-7-11-22(18)31-26)16-24(29(35)40-4)33(27)30(36)32-23-12-8-6-10-19(23)28(34)39-3/h5-15,24,27,31H,16H2,1-4H3,(H,32,36)/t24-,27?/m0/s1
• InChIKey: IYARIAGSNDUMRV-BXXZMZEQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-1-(2,5-dimethoxyphenyl)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-1-(2,5-dimethoxyphenyl)-2-{[2-(methoxycarbonyl)phenyl]carbamoyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164268656
• PubChem CID: 16404635

理论计算性质

• Acid pKa: 11.685982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 5.0660954
• LogD (pH = 7.4): 5.0660744
• Log P: 5.066096
• 摩尔折射率: 148.1108 cm^3
• 极化性: 57.588802 Å^3
• 极化表面积: 119.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds