N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide

• ChemBase编号: 525226
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3ncc[nH]3)C2)C(=O)N(CC)CC)onc(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1ncc[nH]1)NC(=O)c1onc(c1)C)CC
• InChI: InChI=1S/C18H26N6O3/c1-4-23(5-2)18(26)14-9-13(10-24(14)11-16-19-6-7-20-16)21-17(25)15-8-12(3)22-27-15/h6-8,13-14H,4-5,9-11H2,1-3H3,(H,19,20)(H,21,25)/t13-,14+/m1/s1
• InChIKey: YGSFTJZIQNKZCJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
• 别名: (4R)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-{[(3-methylisoxazol-5-yl)carbonyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 11.553458
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.501042
• LogD (pH = 7.4): -0.87279165
• Log P: -0.84654015
• 摩尔折射率: 100.3669 cm^3
• 极化性: 37.82083 Å^3
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.06
• LOG S: -2.33
• 极化表面积: 107.36 Å^2
• 可自由旋转的化学键: 7