3-[(3R,4S)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 415217
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: c12c(N3C[C@H]([C@@H](N4CCOCC4)CC3)CCC(=O)O)ncnc1sc(c2)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C19H26N4O3S/c1-13-10-15-18(20-12-21-19(15)27-13)23-5-4-16(22-6-8-26-9-7-22)14(11-23)2-3-17(24)25/h10,12,14,16H,2-9,11H2,1H3,(H,24,25)/t14-,16+/m1/s1
• InChIKey: MXFLYGXRDWJNQB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(6-methylthieno[2,3-d]pyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.589087
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.18406516
• LogD (pH = 7.4): -0.27141124
• Log P: -0.15726751
• 摩尔折射率: 105.6228 cm^3
• 极化性: 40.361485 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -5.29
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5