(2S,4S)-4-amino-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 550658
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)c1ccccc1C#N)N
• InChI: InChI=1S/C19H22N4O2/c1-2-22-19(24)17-9-14(21)11-23(17)12-15-7-8-18(25-15)16-6-4-3-5-13(16)10-20/h3-8,14,17H,2,9,11-12,21H2,1H3,(H,22,24)/t14-,17-/m0/s1
• InChIKey: ZPYMRJROMCDIRZ-YOEHRIQHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-{[5-(2-cyanophenyl)furan-2-yl]methyl}-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-{[5-(2-cyanophenyl)-2-furyl]methyl}-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.347139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.111829
• LogD (pH = 7.4): -0.9293731
• Log P: 1.012911
• 摩尔折射率: 95.5407 cm^3
• 极化性: 38.24743 Å^3
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.44
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 5