methyl (2S,4R)-4-(dimethylamino)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 719565
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)OC)Cc1cc(no1)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1onc(c1)C(C)C)N(C)C
• InChI: InChI=1S/C15H25N3O3/c1-10(2)13-7-12(21-16-13)9-18-8-11(17(3)4)6-14(18)15(19)20-5/h7,10-11,14H,6,8-9H2,1-5H3/t11-,14+/m1/s1
• InChIKey: RHNNGCUMIWKUIZ-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-(dimethylamino)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]pyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-4-(dimethylamino)-1-[(3-isopropylisoxazol-5-yl)methyl]pyrrolidine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.707942
• LogD (pH = 7.4): -0.030731894
• Log P: 1.3767614
• 摩尔折射率: 80.8978 cm^3
• 极化性: 31.433966 Å^3
• 极化表面积: 58.81 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: 0
• Log P: 1.44
• LOG S: -1.57
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6