[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 592763
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)C[C@H]([C@H](C1)CO)CN(CC)C
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C19H26N4O2/c1-3-21(2)10-16-11-23(12-17(16)13-24)19(25)15-4-6-18(7-5-15)22-9-8-20-14-22/h4-9,14,16-17,24H,3,10-13H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GDINFMYSGMBVCE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-[4-(imidazol-1-yl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[ethyl(methyl)amino]methyl}-1-[4-(1H-imidazol-1-yl)benzoyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4096158
• LogD (pH = 7.4): -1.665614
• Log P: 0.44545656
• 摩尔折射率: 109.4976 cm^3
• 极化性: 38.235798 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.31
• LOG S: -2.74
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 6