methyl (2S)-3-(4-hydroxyphenyl)-2-({8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propanoate

• ChemBase编号: 713972
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c12c(sc3c2CCNC3)ncnc1N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H](Nc1ncnc2c1c1CCNCc1s2)Cc1ccc(cc1)O
• InChI: InChI=1S/C19H20N4O3S/c1-26-19(25)14(8-11-2-4-12(24)5-3-11)23-17-16-13-6-7-20-9-15(13)27-18(16)22-10-21-17/h2-5,10,14,20,24H,6-9H2,1H3,(H,21,22,23)/t14-/m0/s1
• InChIKey: GASMBPVXGJJBJY-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-(4-hydroxyphenyl)-2-({8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-yl}amino)propanoate
• IUPAC传统名: methyl (2S)-3-(4-hydroxyphenyl)-2-{8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-ylamino}propanoate
• 别名: methyl (2S)-3-(4-hydroxyphenyl)-2-(5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ylamino)propanoate

理论计算性质

JChem

• Acid pKa: 9.599413
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.37142193
• LogD (pH = 7.4): 1.1393696
• Log P: 2.2745707
• 摩尔折射率: 104.8115 cm^3
• 极化性: 39.777504 Å^3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 2.2
• LOG S: -2.3
• 极化表面积: 96.37 Å^2
• 可自由旋转的化学键: 6