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

• ChemBase编号: 391351
• 分子式: C18H26N2O6
• 平均质量: 366.40884
• 单一同位素质量: 366.17908656
• SMILES: N1(C(=O)c2oc(cc2)CO)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OCc1ccc(o1)C(=O)N1CC[C@@H]([C@@H](C1)CCC(=O)O)N1CCOCC1
• InChI: InChI=1S/C18H26N2O6/c21-12-14-2-3-16(26-14)18(24)20-6-5-15(19-7-9-25-10-8-19)13(11-20)1-4-17(22)23/h2-3,13,15,21H,1,4-12H2,(H,22,23)/t13-,15+/m1/s1
• InChIKey: REHHRTZZRMZLTN-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.067094
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3097227
• LogD (pH = 7.4): -3.501544
• Log P: -3.3083427
• 摩尔折射率: 93.8235 cm^3
• 极化性: 35.99075 Å^3
• 极化表面积: 103.45 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: 7
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.29
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 6