[(2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase编号: 703849
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(C(=O)c2noc(c2)CN(Cc2ccccc2)C)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)c1noc(c1)CN(Cc1ccccc1)C)N(C)C
• InChI: InChI=1S/C20H28N4O3/c1-22(2)16-9-17(14-25)24(12-16)20(26)19-10-18(27-21-19)13-23(3)11-15-7-5-4-6-8-15/h4-8,10,16-17,25H,9,11-14H2,1-3H3/t16-,17+/m1/s1
• InChIKey: SNNHQKYKKCUYDE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: [(2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC传统名: [(2S,4R)-1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazole-3-carbonyl)-4-(dimethylamino)pyrrolidin-2-yl]methanol
• 别名: [(2S,4R)-1-[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.090914
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.494107
• LogD (pH = 7.4): -0.3416208
• Log P: 0.9440164
• 摩尔折射率: 105.5808 cm^3
• 极化性: 40.10962 Å^3
• 极化表面积: 73.05 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: 1
• Log P: -1.29
• LOG S: -2.12
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 7