3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 844204
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)c(oc(c1)C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C19H28N2O5/c1-13-11-16(14(2)26-13)19(24)21-6-5-17(20-7-9-25-10-8-20)15(12-21)3-4-18(22)23/h11,15,17H,3-10,12H2,1-2H3,(H,22,23)/t15-,17+/m1/s1
• InChIKey: RURGRFISWQCVQA-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-(2,5-dimethylfuran-3-carbonyl)-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-1-(2,5-dimethyl-3-furoyl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1146255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9855893
• LogD (pH = 7.4): -2.1579921
• Log P: -1.9822758
• 摩尔折射率: 97.552 cm^3
• 极化性: 37.008102 Å^3
• 极化表面积: 83.22 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: 0.89
• LOG S: -2.62
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 5