2-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

• ChemBase编号: 675885
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)nc(C(=O)O)cc(n1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc(C)cc(n1)C(=O)O
• InChI: InChI=1S/C18H26N4O5/c1-12-10-14(17(25)26)20-18(19-12)22-5-4-15(21-6-8-27-9-7-21)13(11-22)2-3-16(23)24/h10,13,15H,2-9,11H2,1H3,(H,23,24)(H,25,26)/t13-,15+/m1/s1
• InChIKey: QIALJHOJKKBAOA-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-(2-carboxyethyl)-4-(morpholin-4-yl)piperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-(2-carboxyethyl)-4-morpholin-4-ylpiperidin-1-yl]-6-methylpyrimidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4674487
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -3.0147712
• LogD (pH = 7.4): -4.9080467
• Log P: -2.3930056
• 摩尔折射率: 98.382 cm^3
• 极化性: 37.27306 Å^3
• 极化表面积: 116.09 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: 8
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.8
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 6