6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 677621
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cnc(C#N)cc2)C1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)c1ccc(nc1)C#N
• InChI: InChI=1S/C19H25N5O3/c1-2-21-19(26)17-9-15(12-24(17)16-5-7-27-8-6-16)23-18(25)13-3-4-14(10-20)22-11-13/h3-4,11,15-17H,2,5-9,12H2,1H3,(H,21,26)(H,23,25)/t15-,17-/m0/s1
• InChIKey: NEXFPLMNZYZTLY-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-[(3S,5S)-5-(ethylcarbamoyl)-1-(oxan-4-yl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 6-cyano-N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(tetrahydro-2H-pyran-4-yl)pyrrolidin-3-yl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.661686
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.43014
• LogD (pH = 7.4): -0.83691967
• Log P: -0.53665024
• 摩尔折射率: 99.5844 cm^3
• 极化性: 38.215305 Å^3
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.98
• 极化表面积: 107.35 Å^2
• 可自由旋转的化学键: 5