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

• ChemBase编号: 777268
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CC1CCC1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CC1CCC1
• InChI: InChI=1S/C15H22N2O2/c1-10-5-6-14(19-10)12-8-17(9-13(12)16)15(18)7-11-3-2-4-11/h5-6,11-13H,2-4,7-9,16H2,1H3/t12-,13-/m0/s1
• InChIKey: IEQMFYQSAKXXAV-STQMWFEESA-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]-2-cyclobutylethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-cyclobutylethanone
• 别名: (3R*,4S*)-1-(cyclobutylacetyl)-4-(5-methyl-2-furyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8661972
• LogD (pH = 7.4): -0.3962011
• Log P: 0.9593554
• 摩尔折射率: 73.1962 cm^3
• 极化性: 28.651205 Å^3
• 极化表面积: 59.47 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.68
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 3