(3S,4S)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 327376
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1cc(c(o1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CC
• InChI: InChI=1S/C19H28N2O4/c1-4-20(5-2)9-14-8-15(12(3)25-14)18(22)21-10-16(13-6-7-13)17(11-21)19(23)24/h8,13,16-17H,4-7,9-11H2,1-3H3,(H,23,24)/t16-,17+/m0/s1
• InChIKey: MGWZCMFCEJOUJI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methylfuran-3-carbonyl}pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-{5-[(diethylamino)methyl]-2-methyl-3-furoyl}-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0481772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1231894
• LogD (pH = 7.4): -1.1682385
• Log P: -1.1163703
• 摩尔折射率: 95.9562 cm^3
• 极化性: 36.35112 Å^3
• 极化表面积: 73.99 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 7