3-[(3R,4S)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid

• ChemBase编号: 622697
• 分子式: C18H26ClN3O5
• 平均质量: 399.86914
• 单一同位素质量: 399.15609863
• SMILES: N1(C(=O)CCc2cc(no2)Cl)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H26ClN3O5/c19-16-11-14(27-20-16)2-3-17(23)22-6-5-15(21-7-9-26-10-8-21)13(12-22)1-4-18(24)25/h11,13,15H,1-10,12H2,(H,24,25)/t13-,15+/m1/s1
• InChIKey: QRFAFAVCOFKGKX-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-1-[3-(3-chloro-1,2-oxazol-5-yl)propanoyl]-4-(morpholin-4-yl)piperidin-3-yl]propanoic acid
• 别名: 3-{(3R*,4S*)-1-[3-(3-chloroisoxazol-5-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9411838
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.179041
• LogD (pH = 7.4): -2.336066
• Log P: -2.1782136
• 摩尔折射率: 100.7312 cm^3
• 极化性: 38.535282 Å^3
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.54
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 7