1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 479291
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCc1c(onc1C)C
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1c(C)noc1C
• InChI: InChI=1S/C17H23N3O3/c1-10-4-6-16(22-10)14-8-20(9-15(14)18)17(21)7-5-13-11(2)19-23-12(13)3/h4,6,14-15H,5,7-9,18H2,1-3H3/t14-,15-/m0/s1
• InChIKey: PLAAAAVEQAKHLY-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: (3R*,4S*)-1-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-(5-methyl-2-furyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.304832
• LogD (pH = 7.4): -0.8347828
• Log P: 0.5207744
• 摩尔折射率: 87.127 cm^3
• 极化性: 32.985687 Å^3
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.69
• 极化表面积: 85.5 Å^2
• 可自由旋转的化学键: 4