(2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 552142
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1nccn1c1ccc(cc1)OC)N
• InChI: InChI=1S/C17H23N5O2/c1-19-17(23)15-9-12(18)10-21(15)11-16-20-7-8-22(16)13-3-5-14(24-2)6-4-13/h3-8,12,15H,9-11,18H2,1-2H3,(H,19,23)/t12-,15+/m1/s1
• InChIKey: DCQFXADNWBJCHO-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.458088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.4743066
• LogD (pH = 7.4): -2.092973
• Log P: -0.14880663
• 摩尔折射率: 101.4045 cm^3
• 极化性: 36.34873 Å^3
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.18
• 极化表面积: 85.41 Å^2
• 可自由旋转的化学键: 5