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

• ChemBase编号: 767624
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1CCC(=O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N)c1cnccc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-12-4-5-16(26-12)14-10-24(11-15(14)20)18(25)7-6-17-22-19(23-27-17)13-3-2-8-21-9-13/h2-5,8-9,14-15H,6-7,10-11,20H2,1H3/t14-,15-/m0/s1
• InChIKey: XWTSDYWTUYLPOI-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-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.291522
• LogD (pH = 7.4): -0.7164308
• Log P: 0.64216715
• 摩尔折射率: 109.2395 cm^3
• 极化性: 37.96868 Å^3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.3
• 极化表面积: 111.28 Å^2
• 可自由旋转的化学键: 5