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

• ChemBase编号: 838869
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N2C[C@@H]([C@H](C2)N)CCO)ccc1
• Canonical SMILES: OCC[C@H]1CN(C[C@@H]1N)C(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H24N4O2/c1-12-8-13(2)22(20-12)16-5-3-4-14(9-16)18(24)21-10-15(6-7-23)17(19)11-21/h3-5,8-9,15,17,23H,6-7,10-11,19H2,1-2H3/t15-,17-/m0/s1
• InChIKey: QJHNITJYYXQLSD-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethan-1-ol
• IUPAC传统名: 2-[(3S,4R)-4-amino-1-[3-(3,5-dimethylpyrazol-1-yl)benzoyl]pyrrolidin-3-yl]ethanol
• 别名: 2-{(3S*,4R*)-4-amino-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-yl}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): -2.607143
• LogD (pH = 7.4): -1.3767117
• Log P: 0.3264199
• 摩尔折射率: 94.4952 cm^3
• 极化性: 36.226925 Å^3
• 极化表面积: 84.38 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: -0.17
• LOG S: -2.76
• 极化表面积: 84.38 Å^2
• 可自由旋转的化学键: 4