6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 666889
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(C#N)cc2)C1)Cc1nc[nH]c1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]cn1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C18H21N7O2/c1-2-21-18(27)16-5-14(9-25(16)10-15-8-20-11-23-15)24-17(26)12-3-4-13(6-19)22-7-12/h3-4,7-8,11,14,16H,2,5,9-10H2,1H3,(H,20,23)(H,21,27)(H,24,26)/t14-,16+/m1/s1
• InChIKey: CUSRIYLONJICFB-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3R,5S)-5-[(ethylamino)carbonyl]-1-(1H-imidazol-4-ylmethyl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 12.834104
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5181311
• LogD (pH = 7.4): -0.84080887
• Log P: -0.8103614
• 摩尔折射率: 98.1541 cm^3
• 极化性: 37.296276 Å^3
• 极化表面积: 126.8 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: 6
• 质子供体: 3
• Log P: -1.7
• LOG S: -2.0
• 极化表面积: 126.8 Å^2
• 可自由旋转的化学键: 6