(3R,4S)-4-(5-methylfuran-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 764056
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(C(=O)N2C[C@H](c3oc(cc3)C)[C@H](C2)N)noc(c1)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C19H19N3O3/c1-12-7-8-17(24-12)14-10-22(11-15(14)20)19(23)16-9-18(25-21-16)13-5-3-2-4-6-13/h2-9,14-15H,10-11,20H2,1H3/t14-,15-/m0/s1
• InChIKey: STAKRNSVJAECQB-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(5-methylfuran-2-yl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[(5-phenylisoxazol-3-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1072159
• LogD (pH = 7.4): 0.36300164
• Log P: 1.7181857
• 摩尔折射率: 93.3751 cm^3
• 极化性: 36.493732 Å^3
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.38
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 3