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

• ChemBase编号: 785135
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c([nH]c2c1cccc2)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-14-7-9-16(10-8-14)17-11-25(12-20(17)22-15(2)26)13-21-23-18-5-3-4-6-19(18)24-21/h3-10,17,20H,11-13H2,1-2H3,(H,22,26)(H,23,24)/t17-,20+/m0/s1
• InChIKey: SQTMSPWPXHJVFS-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.480409
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.55537117
• LogD (pH = 7.4): 2.10721
• Log P: 2.3706808
• 摩尔折射率: 102.351 cm^3
• 极化性: 40.933704 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 3.2
• LOG S: -4.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4