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

• ChemBase编号: 504721
• 分子式: C14H22N2O3
• 平均质量: 266.33608
• 单一同位素质量: 266.16304257
• SMILES: N1(C(=O)C(OC)(C)C)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: COC(C(=O)N1C[C@@H]([C@H](C1)c1ccc(o1)C)N)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-9-5-6-12(19-9)10-7-16(8-11(10)15)13(17)14(2,3)18-4/h5-6,10-11H,7-8,15H2,1-4H3/t10-,11-/m0/s1
• InChIKey: ZYIQQCMEGWUGKP-QWRGUYRKSA-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-methoxy-2-methylpropan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-methoxy-2-methylpropan-1-one
• 别名: (3R*,4S*)-1-(2-methoxy-2-methylpropanoyl)-4-(5-methyl-2-furyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4517336
• LogD (pH = 7.4): -0.9817065
• Log P: 0.37379763
• 摩尔折射率: 72.2815 cm^3
• 极化性: 28.246185 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.92
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 3