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

• ChemBase编号: 119682
• 分子式: C15H18N2O2
• 平均质量: 258.31562
• 单一同位素质量: 258.13682783
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2(C)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1Cc2c3ccccc3[nH]c2C(N1)(C)C
• InChI: InChI=1S/C15H18N2O2/c1-15(2)13-10(8-12(17-15)14(18)19-3)9-6-4-5-7-11(9)16-13/h4-7,12,16-17H,8H2,1-3H3/t12-/m0/s1
• InChIKey: BCECOYNVQCXLBN-LBPRGKRZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107730
• PubChem CID: 6545214

理论计算性质

• Acid pKa: 15.230218
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.8956095
• LogD (pH = 7.4): 2.1194794
• Log P: 2.1232316
• 摩尔折射率: 73.2356 cm^3
• 极化性: 29.992811 Å^3
• 极化表面积: 54.12 Å^2
• 可自由旋转的化学键: 2
• 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