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

• ChemBase编号: 378042
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c(c[nH]c1CCCC)CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H30N4O2/c1-4-5-6-21-22-11-17(24-21)12-25-13-19(20(14-25)23-15(2)26)16-7-9-18(27-3)10-8-16/h7-11,19-20H,4-6,12-14H2,1-3H3,(H,22,24)(H,23,26)/t19-,20+/m0/s1
• InChIKey: WFKNGGVCOABKRX-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.283585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2032494
• LogD (pH = 7.4): 1.7022562
• Log P: 2.0159032
• 摩尔折射率: 106.2377 cm^3
• 极化性: 41.4346 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.24
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8