N-[(3S,4R)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 675640
• 分子式: C22H24N2O2
• 平均质量: 348.43816
• 单一同位素质量: 348.18377802
• SMILES: N1(C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C)Cc1oc2c(c1)cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C22H24N2O2/c1-15-7-9-17(10-8-15)20-13-24(14-21(20)23-16(2)25)12-19-11-18-5-3-4-6-22(18)26-19/h3-11,20-21H,12-14H2,1-2H3,(H,23,25)/t20-,21+/m0/s1
• InChIKey: XRLPHLUJNAUPGG-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1-benzofuran-2-ylmethyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.6546955
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.009058278
• LogD (pH = 7.4): 1.659397
• Log P: 3.0903807
• 摩尔折射率: 102.8321 cm^3
• 极化性: 40.995174 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.78
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 4