2-hydroxy-N-[(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide

• ChemBase编号: 816661
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](NC(=O)c2c(nccc2)O)C1)Cc1ncc[nH]1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1[nH]ccn1)NC(=O)c1cccnc1O)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)22-18(27)14-8-12(9-24(14)10-15-19-6-7-20-15)23-17(26)13-4-3-5-21-16(13)25/h3-7,11-12,14H,8-10H2,1-2H3,(H,19,20)(H,21,25)(H,22,27)(H,23,26)/t12-,14+/m1/s1
• InChIKey: YZBYGKQYGKIPQW-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-[(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[(propan-2-yl)carbamoyl]pyrrolidin-3-yl]pyridine-3-carboxamide
• IUPAC传统名: 2-hydroxy-N-[(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-(isopropylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide
• 别名: 2-hydroxy-N-{(3R,5S)-1-(1H-imidazol-2-ylmethyl)-5-[(isopropylamino)carbonyl]pyrrolidin-3-yl}nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.031146
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.35709164
• LogD (pH = 7.4): 0.2696598
• Log P: 0.29685393
• 摩尔折射率: 99.3669 cm^3
• 极化性: 37.91778 Å^3
• 极化表面积: 123.24 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: 4
• Log P: -0.82
• LOG S: -2.52
• 极化表面积: 123.24 Å^2
• 可自由旋转的化学键: 6