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

• ChemBase编号: 697251
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: N1(C[C@H](c2oc(cc2)C)[C@H](C1)N)C(=O)CCC(=O)c1ccccc1
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c1-13-7-9-18(24-13)15-11-21(12-16(15)20)19(23)10-8-17(22)14-5-3-2-4-6-14/h2-7,9,15-16H,8,10-12,20H2,1H3/t15-,16-/m0/s1
• InChIKey: PZMYCJLCRXKDFV-HOTGVXAUSA-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]-4-phenylbutane-1,4-dione
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
• 别名: 4-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-1-one

理论计算性质

JChem

• Acid pKa: 14.959729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6129824
• LogD (pH = 7.4): -0.044140212
• Log P: 1.1254909
• 摩尔折射率: 91.3313 cm^3
• 极化性: 35.34262 Å^3
• 极化表面积: 76.54 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: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.33
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 5