3-[(3R,4S)-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 492497
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cc(=O)cc(o1)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(=O)cc(o1)C
• InChI: InChI=1S/C19H26N2O6/c1-13-10-15(22)11-17(27-13)19(25)21-5-4-16(20-6-8-26-9-7-20)14(12-21)2-3-18(23)24/h10-11,14,16H,2-9,12H2,1H3,(H,23,24)/t14-,16+/m1/s1
• InChIKey: BYIZLFGZEHTBGA-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(6-methyl-4-oxo-4H-pyran-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(6-methyl-4-oxopyran-2-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[(6-methyl-4-oxo-4H-pyran-2-yl)carbonyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.917313
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6194413
• LogD (pH = 7.4): -3.0731113
• Log P: -2.6309628
• 摩尔折射率: 100.4849 cm^3
• 极化性: 37.851997 Å^3
• 极化表面积: 96.38 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: 7
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.49
• 极化表面积: 100.29 Å^2
• 可自由旋转的化学键: 5