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

• ChemBase编号: 197983
• 分子式: C30H36N2O3
• 平均质量: 472.61844
• 单一同位素质量: 472.27259302
• SMILES: N1(C(c2c(C[C@@H]1C(=O)OC)c1c([nH]2)cccc1)c1ccc(cc1)C(C)C)C(=O)CC1CCCCC1
• Canonical SMILES: COC(=O)[C@H]1Cc2c(C(N1C(=O)CC1CCCCC1)c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C30H36N2O3/c1-19(2)21-13-15-22(16-14-21)29-28-24(23-11-7-8-12-25(23)31-28)18-26(30(34)35-3)32(29)27(33)17-20-9-5-4-6-10-20/h7-8,11-16,19-20,26,29,31H,4-6,9-10,17-18H2,1-3H3/t26-,29?/m1/s1
• InChIKey: GTKNEUSSNIQRLP-QZWVJJBASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164253893
• PubChem CID: 16399078

理论计算性质

• Acid pKa: 15.169609
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.367375
• LogD (pH = 7.4): 6.3673754
• Log P: 6.3673754
• 摩尔折射率: 137.9954 cm^3
• 极化性: 55.044796 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6
• 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