methyl (2S)-3-methyl-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoate

• ChemBase编号: 220051
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)N[C@H](C(=O)OC)C(C)C)C2
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H23N3O3/c1-11(2)16(17(22)24-3)20-18(23)21-9-8-13-12-6-4-5-7-14(12)19-15(13)10-21/h4-7,11,16,19H,8-10H2,1-3H3,(H,20,23)/t16-/m0/s1
• InChIKey: IZPSWXFKPVTAFA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-methyl-2-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoate
• IUPAC传统名: methyl (2S)-3-methyl-2-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanoate

登记号

• PubChem SID: 164275961
• PubChem CID: 17571909

理论计算性质

• Acid pKa: 14.767837
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.170456
• LogD (pH = 7.4): 2.170456
• Log P: 2.170456
• 摩尔折射率: 91.0621 cm^3
• 极化性: 36.318012 Å^3
• 极化表面积: 74.43 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