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

• ChemBase编号: 706050
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(cc2)N)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1ccc(nc1)N
• InChI: InChI=1S/C16H23N5O3S/c1-3-18-16(24)12-6-11(8-21(12)14(22)9-25-2)20-15(23)10-4-5-13(17)19-7-10/h4-5,7,11-12H,3,6,8-9H2,1-2H3,(H2,17,19)(H,18,24)(H,20,23)/t11-,12+/m1/s1
• InChIKey: YENYQAXTGFIICH-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-amino-N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-amino-N-{(3R,5S)-5-[(ethylamino)carbonyl]-1-[(methylthio)acetyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.545713
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3222581
• LogD (pH = 7.4): -1.1367971
• Log P: -1.1337823
• 摩尔折射率: 97.5246 cm^3
• 极化性: 36.646748 Å^3
• 极化表面积: 117.42 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: 3
• Log P: 0.18
• LOG S: -3.33
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6