N-[(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 685018
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC)Cc1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)CN1C[C@H]([C@@H](C1)c1ccc(cc1)OC)NC(=O)C
• InChI: InChI=1S/C20H26N2O3/c1-4-16-9-10-18(25-16)11-22-12-19(20(13-22)21-14(2)23)15-5-7-17(24-3)8-6-15/h5-10,19-20H,4,11-13H2,1-3H3,(H,21,23)/t19-,20+/m0/s1
• InChIKey: IIGREEASORJAPX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(5-ethylfuran-2-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(5-ethyl-2-furyl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.304497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5473795
• LogD (pH = 7.4): 1.2263778
• Log P: 2.122494
• 摩尔折射率: 97.6001 cm^3
• 极化性: 37.802013 Å^3
• 极化表面积: 54.71 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.02
• 极化表面积: 54.71 Å^2