N-[(3R,5S)-5-({[(2-methylphenyl)carbamoyl]methyl}carbamoyl)pyrrolidin-3-yl]thiophene-2-carboxamide

• ChemBase编号: 337780
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: C(=O)(c1sccc1)N[C@@H]1C[C@H](NC1)C(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)[C@H]1NC[C@@H](C1)NC(=O)c1cccs1
• InChI: InChI=1S/C19H22N4O3S/c1-12-5-2-3-6-14(12)23-17(24)11-21-18(25)15-9-13(10-20-15)22-19(26)16-7-4-8-27-16/h2-8,13,15,20H,9-11H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t13-,15+/m1/s1
• InChIKey: WTWNLBHNTYFDFU-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-({[(2-methylphenyl)carbamoyl]methyl}carbamoyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-({[(2-methylphenyl)carbamoyl]methyl}carbamoyl)pyrrolidin-3-yl]thiophene-2-carboxamide
• 别名: (2S,4R)-N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-4-[(2-thienylcarbonyl)amino]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.346781
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.8106474
• LogD (pH = 7.4): -0.18333283
• Log P: 1.0766217
• 摩尔折射率: 104.1659 cm^3
• 极化性: 39.329674 Å^3
• 极化表面积: 99.33 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: 4
• 质子供体: 4
• Log P: 0.74
• LOG S: -2.65
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 6