methyl (2S,4S)-4-(furan-2-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

• ChemBase编号: 432051
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)c2occc2)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)OC)NC(=O)c1ccco1
• InChI: InChI=1S/C19H22N2O5/c1-24-15-6-3-5-13(9-15)11-21-12-14(10-16(21)19(23)25-2)20-18(22)17-7-4-8-26-17/h3-9,14,16H,10-12H2,1-2H3,(H,20,22)/t14-,16-/m0/s1
• InChIKey: JTILFAFAJLBPLS-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-(furan-2-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-(furan-2-amido)-1-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (4S)-4-(2-furoylamino)-1-(3-methoxybenzyl)-L-prolinate

理论计算性质

JChem

• Acid pKa: 14.121973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2756345
• LogD (pH = 7.4): 1.474071
• Log P: 1.4772907
• 摩尔折射率: 94.6845 cm^3
• 极化性: 36.63871 Å^3
• 极化表面积: 81.01 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: 6
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.02
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 5