1-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

• ChemBase编号: 188173
• 分子式: C27H27N3O5S
• 平均质量: 505.58538
• 单一同位素质量: 505.16714198
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC2c1cc(c(cc1)OC)CSc1ncccc1)C(=O)O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.COc1ccc(cc1CSc1ccccn1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)O
• InChI: InChI=1S/C25H23N3O3S.C2H4O2/c1-31-21-10-9-15(12-16(21)14-32-22-8-4-5-11-26-22)23-24-18(13-20(28-23)25(29)30)17-6-2-3-7-19(17)27-24;1-2(3)4/h2-12,20,23,27-28H,13-14H2,1H3,(H,29,30);1H3,(H,3,4)
• InChIKey: GOJXFUJODJIYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid
• IUPAC传统名: 1-{4-methoxy-3-[(pyridin-2-ylsulfanyl)methyl]phenyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid; acetic acid

登记号

• PubChem SID: 164244083
• PubChem CID: 52993576

理论计算性质

• Acid pKa: 1.27039
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.0599666
• LogD (pH = 7.4): 2.017688
• Log P: 2.061703
• 摩尔折射率: 125.7328 cm^3
• 极化性: 49.910625 Å^3
• 极化表面积: 87.24 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

• 成盐信息: CH3COOH
• 简要说明: Diastereomers(1:1) & Rotamers
• 分类: Derivatives & analogs of Natural Compounds