methyl (2S,4R)-1-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-amido}pyrrolidine-2-carboxylate

• ChemBase编号: 392109
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2oc(cc2)CN2CCC(CC2)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(o1)CN1CCC(CC1)C
• InChI: InChI=1S/C19H29N3O4/c1-13-6-8-22(9-7-13)12-15-4-5-17(26-15)18(23)20-14-10-16(19(24)25-3)21(2)11-14/h4-5,13-14,16H,6-12H2,1-3H3,(H,20,23)/t14-,16+/m1/s1
• InChIKey: KOFIUGIVHZZRSK-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-amido}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-methyl-4-{5-[(4-methylpiperidin-1-yl)methyl]furan-2-amido}pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-methyl-4-({5-[(4-methylpiperidin-1-yl)methyl]-2-furoyl}amino)pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.009248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8166745
• LogD (pH = 7.4): 0.23515436
• Log P: 0.90927196
• 摩尔折射率: 98.7195 cm^3
• 极化性: 38.203728 Å^3
• 极化表面积: 75.02 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.52
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6