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

• ChemBase编号: 418690
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(C#N)cc2)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C17H21N5O3S/c1-3-19-17(25)14-6-13(9-22(14)15(23)10-26-2)21-16(24)11-4-5-12(7-18)20-8-11/h4-5,8,13-14H,3,6,9-10H2,1-2H3,(H,19,25)(H,21,24)/t13-,14-/m0/s1
• InChIKey: XTXLHNFQKBCAOT-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.646064
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6573679
• LogD (pH = 7.4): -0.6573676
• Log P: -0.65736735
• 摩尔折射率: 97.8603 cm^3
• 极化性: 37.34891 Å^3
• 极化表面积: 115.19 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: 5
• 质子供体: 2
• Log P: -0.1
• LOG S: -3.43
• 极化表面积: 115.19 Å^2
• 可自由旋转的化学键: 6