2-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide

• ChemBase编号: 770105
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cc(ncc2)CC)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1ccnc(c1)CC
• InChI: InChI=1S/C18H26N4O3S/c1-4-13-8-12(6-7-20-13)17(24)21-14-9-15(18(25)19-5-2)22(10-14)16(23)11-26-3/h6-8,14-15H,4-5,9-11H2,1-3H3,(H,19,25)(H,21,24)/t14-,15+/m1/s1
• InChIKey: PIBFHCHUOSJYJO-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-4-carboxamide
• 别名: 2-ethyl-N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}isonicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.259947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07833182
• LogD (pH = 7.4): -0.06754731
• Log P: -0.067407876
• 摩尔折射率: 101.7291 cm^3
• 极化性: 39.079144 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.38
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 7