(2S)-2-amino-1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-4-yl)propan-1-one

• ChemBase编号: 853364
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)[C@H](Cc1nc[nH]c1)N)C2
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H18ClN5O/c18-13-3-1-2-11-12-8-23(5-4-15(12)22-16(11)13)17(24)14(19)6-10-7-20-9-21-10/h1-3,7,9,14,22H,4-6,8,19H2,(H,20,21)/t14-/m0/s1
• InChIKey: NIFWATPEKKDSRD-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-4-yl)propan-1-one
• IUPAC传统名: (2S)-2-amino-1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-imidazol-4-yl)propan-1-one
• 别名: (2S)-1-(6-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-3-(1H-imidazol-4-yl)-1-oxo-2-propanamine

理论计算性质

JChem

• Acid pKa: 13.072488
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8972135
• LogD (pH = 7.4): 0.21035303
• Log P: 0.7878459
• 摩尔折射率: 92.9103 cm^3
• 极化性: 36.86924 Å^3
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 3