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

• ChemBase编号: 854503
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCC(=O)O)cc(oc1C)C(C)C
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1cc(oc1C)C(C)C
• InChI: InChI=1S/C21H32N2O5/c1-14(2)19-12-17(15(3)28-19)21(26)23-7-6-18(22-8-10-27-11-9-22)16(13-23)4-5-20(24)25/h12,14,16,18H,4-11,13H2,1-3H3,(H,24,25)/t16-,18+/m1/s1
• InChIKey: UJVBQFSSEBUOAO-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -1.0992868
• LogD (pH = 7.4): -1.2721792
• Log P: -1.0961832
• 摩尔折射率: 106.5476 cm^3
• 极化性: 40.669773 Å^3
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 4.1061597
• 质子受体: 5

Provided by Chembridge

• 质子供体: 1
• Log P: 1.77
• LOG S: -3.57
• 极化表面积: 83.22 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6