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

• ChemBase编号: 119832
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1ccc(cc1)C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@H]1NC(c2ccc(cc2)C(C)C)c2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H24N2O2/c1-13(2)14-8-10-15(11-9-14)20-21-17(12-19(24-20)22(25)26-3)16-6-4-5-7-18(16)23-21/h4-11,13,19-20,23-24H,12H2,1-3H3/t19-,20?/m0/s1
• InChIKey: PYFUFWIRRAVVMB-XJDOXCRVSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3S)-1-[4-(propan-2-yl)phenyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl (3S)-1-(4-isopropylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• 别名: (3S)-methyl 1-(4-isopropylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 162108183
• PubChem CID: 16394647

理论计算性质

• Acid pKa: 15.185088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.399603
• LogD (pH = 7.4): 4.4545813
• Log P: 4.4553294
• 摩尔折射率: 102.6522 cm^3
• 极化性: 41.382195 Å^3
• 极化表面积: 54.12 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