(3S)-1-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase编号: 200156
• 分子式: C25H28N2O6
• 平均质量: 452.49962
• 单一同位素质量: 452.19473663
• SMILES: c12c(c3c([nH]1)cccc3)C[C@H](NC2c1cc(c(OCC(=C)C)cc1)OC)C(=O)O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1cc(ccc1OCC(=C)C)C1N[C@@H](Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C23H24N2O4.C2H4O2/c1-13(2)12-29-19-9-8-14(10-20(19)28-3)21-22-16(11-18(25-21)23(26)27)15-6-4-5-7-17(15)24-22;1-2(3)4/h4-10,18,21,24-25H,1,11-12H2,2-3H3,(H,26,27);1H3,(H,3,4)/t18-,21?;/m0./s1
• InChIKey: VHNSEPCJGQCQKW-YKIRIDQTSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC传统名: (3S)-1-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

登记号

• PubChem SID: 164256066
• PubChem CID: 52993877

理论计算性质

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2571836
• LogD (pH = 7.4): 1.1986121
• Log P: 1.2576661
• 摩尔折射率: 110.0634 cm^3
• 极化性: 44.112522 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 1.4668542

分子性质

产品相关信息

• 成盐信息: CH3COOH
• 分类: Derivatives & analogs of Natural Compounds