methyl (2S)-4-methyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}pentanoate

• ChemBase编号: 216364
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [nH]1c2c(c3c1cccc3)cc(C(=O)N[C@H](C(=O)OC)CC(C)C)nc2
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ncc2c(c1)c1ccccc1[nH]2)CC(C)C
• InChI: InChI=1S/C19H21N3O3/c1-11(2)8-16(19(24)25-3)22-18(23)15-9-13-12-6-4-5-7-14(12)21-17(13)10-20-15/h4-7,9-11,16,21H,8H2,1-3H3,(H,22,23)/t16-/m0/s1
• InChIKey: CTOFLACLODXZBA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-4-methyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}pentanoate
• IUPAC传统名: methyl (2S)-4-methyl-2-{9H-pyrido[3,4-b]indol-3-ylformamido}pentanoate

登记号

• PubChem SID: 164272274
• PubChem CID: 3082576

理论计算性质

• Acid pKa: 12.408886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7801173
• LogD (pH = 7.4): 2.7801278
• Log P: 2.7801318
• 摩尔折射率: 93.9396 cm^3
• 极化性: 38.649952 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 6
• 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