(3R,4S)-4-(4-methoxyphenyl)-1-[3-(5-methylfuran-2-yl)benzoyl]pyrrolidin-3-amine

• ChemBase编号: 489325
• 分子式: C23H24N2O3
• 平均质量: 376.44826
• 单一同位素质量: 376.17869264
• SMILES: N1(C(=O)c2cc(c3oc(cc3)C)ccc2)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C23H24N2O3/c1-15-6-11-22(28-15)17-4-3-5-18(12-17)23(26)25-13-20(21(24)14-25)16-7-9-19(27-2)10-8-16/h3-12,20-21H,13-14,24H2,1-2H3/t20-,21+/m1/s1
• InChIKey: NYKGMZHTVHCXPZ-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-[3-(5-methylfuran-2-yl)benzoyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-[3-(5-methylfuran-2-yl)benzoyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[3-(5-methyl-2-furyl)benzoyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.12318834
• LogD (pH = 7.4): 1.1809523
• Log P: 2.784946
• 摩尔折射率: 109.0976 cm^3
• 极化性: 43.02798 Å^3
• 极化表面积: 68.7 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: 2.9
• LOG S: -4.42
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4