methyl (2S,4S)-4-[3-(furan-2-amido)-2-methylbenzamido]-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 350769
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2c(c(NC(=O)c3occc3)ccc2)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1C)NC(=O)c1ccco1
• InChI: InChI=1S/C20H23N3O5/c1-12-14(6-4-7-15(12)22-19(25)17-8-5-9-28-17)18(24)21-13-10-16(20(26)27-3)23(2)11-13/h4-9,13,16H,10-11H2,1-3H3,(H,21,24)(H,22,25)/t13-,16-/m0/s1
• InChIKey: NEDSSMPRSIRNBC-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-[3-(furan-2-amido)-2-methylbenzamido]-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-[3-(furan-2-amido)-2-methylbenzamido]-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-{[3-(2-furoylamino)-2-methylbenzoyl]amino}-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.004675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0363196
• LogD (pH = 7.4): 1.5047994
• Log P: 1.5157951
• 摩尔折射率: 104.1834 cm^3
• 极化性: 38.92241 Å^3
• 极化表面积: 100.88 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: 2
• Log P: 0.72
• LOG S: -2.62
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6