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

• ChemBase编号: 201746
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1([C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)OC)C(=O)CN1CCOCC1
• Canonical SMILES: COC(=O)[C@@H]1Cc2c(CN1C(=O)CN1CCOCC1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H23N3O4/c1-25-19(24)17-10-14-13-4-2-3-5-15(13)20-16(14)11-22(17)18(23)12-21-6-8-26-9-7-21/h2-5,17,20H,6-12H2,1H3/t17-/m0/s1
• InChIKey: YOEOUUIWJBIAAY-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257656
• PubChem CID: 6351633

理论计算性质

• Acid pKa: 15.358082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48328158
• LogD (pH = 7.4): 0.7053084
• Log P: 0.70902026
• 摩尔折射率: 96.248 cm^3
• 极化性: 38.517952 Å^3
• 极化表面积: 74.87 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