N-[(3S,4R)-4-(4-methoxyphenyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-yl]acetamide

• ChemBase编号: 387872
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(CN2C[C@H]([C@H](NC(=O)C)C2)c2ccc(cc2)OC)cnc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cncn1CC(C)C
• InChI: InChI=1S/C21H30N4O2/c1-15(2)10-25-14-22-9-18(25)11-24-12-20(21(13-24)23-16(3)26)17-5-7-19(27-4)8-6-17/h5-9,14-15,20-21H,10-13H2,1-4H3,(H,23,26)/t20-,21+/m0/s1
• InChIKey: PRHKDUJVTSFDJB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methoxyphenyl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.590688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44984755
• LogD (pH = 7.4): 1.1173781
• Log P: 1.6096739
• 摩尔折射率: 107.0087 cm^3
• 极化性: 41.431313 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.23
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7