(2S)-2-({6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-4-methylpentanoic acid

• ChemBase编号: 220011
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: c12c(c3c([nH]1)ccc(c3)Cl)CCN(C(=O)N[C@H](C(=O)O)CC(C)C)C2
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl)C
• InChI: InChI=1S/C18H22ClN3O3/c1-10(2)7-15(17(23)24)21-18(25)22-6-5-12-13-8-11(19)3-4-14(13)20-16(12)9-22/h3-4,8,10,15,20H,5-7,9H2,1-2H3,(H,21,25)(H,23,24)/t15-/m0/s1
• InChIKey: ASXJIXDRLXLWJP-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({6-chloro-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-{6-chloro-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}-4-methylpentanoic acid

登记号

• PubChem SID: 164275921
• PubChem CID: 17571872

理论计算性质

• Acid pKa: 4.01977
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5047107
• LogD (pH = 7.4): -0.15239955
• Log P: 2.9952214
• 摩尔折射率: 95.7758 cm^3
• 极化性: 37.94675 Å^3
• 极化表面积: 85.43 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