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

• ChemBase编号: 391768
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCc1cnccc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-12-4-6-16(22-12)14-10-20(11-15(14)18)17(21)7-5-13-3-2-8-19-9-13/h2-4,6,8-9,14-15H,5,7,10-11,18H2,1H3/t14-,15-/m0/s1
• InChIKey: WXBTVWFINFWKOY-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-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.309839
• LogD (pH = 7.4): -0.74925363
• Log P: 0.6076251
• 摩尔折射率: 83.7869 cm^3
• 极化性: 32.547783 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.02
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4