2-[(3S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl]ethan-1-ol

• ChemBase编号: 499186
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C[C@@H]([C@H](C1)N)CCO
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O2/c1-13-9-14(2)23(21-13)10-15-3-5-16(6-4-15)19(25)22-11-17(7-8-24)18(20)12-22/h3-6,9,17-18,24H,7-8,10-12,20H2,1-2H3/t17-,18-/m0/s1
• InChIKey: JGZLMQGVIDDQOL-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}pyrrolidin-3-yl]ethanol
• 别名: 2-((3S*,4R*)-4-amino-1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-pyrrolidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.9606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5420825
• LogD (pH = 7.4): -1.3102155
• Log P: 0.39293456
• 摩尔折射率: 109.6495 cm^3
• 极化性: 37.313107 Å^3
• 极化表面积: 84.38 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: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.57
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 5