N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 696462
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2cnc(cc2)C)C1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C21H26N4O2/c1-3-22-21(27)19-11-18(14-25(19)13-16-7-5-4-6-8-16)24-20(26)17-10-9-15(2)23-12-17/h4-10,12,18-19H,3,11,13-14H2,1-2H3,(H,22,27)(H,24,26)/t18-,19+/m1/s1
• InChIKey: TUGVXSJWDADJMY-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-[(3R,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-6-methylpyridine-3-carboxamide
• 别名: N-{(3R,5S)-1-benzyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-6-methylnicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.186378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16648717
• LogD (pH = 7.4): 1.0294292
• Log P: 1.1160604
• 摩尔折射率: 104.9634 cm^3
• 极化性: 40.358345 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6