N-[(3S,4R)-1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 638588
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)Cn2cnc3c2cccc3)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)Cn1cnc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-7-9-17(10-8-15)18-11-25(12-20(18)24-16(2)27)22(28)13-26-14-23-19-5-3-4-6-21(19)26/h3-10,14,18,20H,11-13H2,1-2H3,(H,24,27)/t18-,20+/m0/s1
• InChIKey: GWQHEDSOLGIEPS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(1H-1,3-benzodiazol-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(1,3-benzodiazol-1-yl)acetyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-benzimidazol-1-ylacetyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.635147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4228022
• LogD (pH = 7.4): 1.692773
• Log P: 1.6981865
• 摩尔折射率: 107.0782 cm^3
• 极化性: 42.426094 Å^3
• 极化表面积: 67.23 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: 2.64
• LOG S: -4.2
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4