(3S)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid

• ChemBase编号: 333232
• 分子式: C18H14N4O3S
• 平均质量: 366.39376
• 单一同位素质量: 366.07866133
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@@H](Cc2c([nH]c3c2cccc3)C1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1Cc2c(CN1C(=O)c1cn3c(n1)scc3)[nH]c1c2cccc1
• InChI: InChI=1S/C18H14N4O3S/c23-16(14-8-21-5-6-26-18(21)20-14)22-9-13-11(7-15(22)17(24)25)10-3-1-2-4-12(10)19-13/h1-6,8,15,19H,7,9H2,(H,24,25)/t15-/m0/s1
• InChIKey: LWZBJKFWOVLCAH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• IUPAC传统名: (3S)-2-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylic acid
• 别名: (3S)-2-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.015898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.45391905
• LogD (pH = 7.4): -1.2009057
• Log P: 1.9501579
• 摩尔折射率: 106.7283 cm^3
• 极化性: 36.787544 Å^3
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -4.84
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 2