(3R,4S)-4-(4-methoxyphenyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 571057
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)c1nc([nH]c1C)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-14-20(25-21(24-14)16-6-4-3-5-7-16)22(27)26-12-18(19(23)13-26)15-8-10-17(28-2)11-9-15/h3-11,18-19H,12-13,23H2,1-2H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: JPFNLEZRLFHTHH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-(4-methoxyphenyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-(4-methoxyphenyl)-1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-(4-methoxyphenyl)-1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 10.580967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5446903
• LogD (pH = 7.4): 0.7653212
• Log P: 2.2378268
• 摩尔折射率: 119.2549 cm^3
• 极化性: 42.290504 Å^3
• 极化表面积: 84.24 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.02
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 4