(3S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 648683
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: N1(C(=O)Cc2nc(sc2)C)[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: Cc1scc(n1)CC(=O)N1Cc2[nH]c3c(c2C[C@H]1C(=O)O)cccc3
• InChI: InChI=1S/C18H17N3O3S/c1-10-19-11(9-25-10)6-17(22)21-8-15-13(7-16(21)18(23)24)12-4-2-3-5-14(12)20-15/h2-5,9,16,20H,6-8H2,1H3,(H,23,24)/t16-/m0/s1
• InChIKey: RJEJYFLHRTVNQB-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3S)-2-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (3S)-2-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2420115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5313925
• LogD (pH = 7.4): -1.1682941
• Log P: 1.5920221
• 摩尔折射率: 92.9744 cm^3
• 极化性: 36.706646 Å^3
• 极化表面积: 86.29 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: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3