(3R,4R)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol

• ChemBase编号: 344688
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C[C@@]([C@@H](C1)C)(O)C
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)N1C[C@H]([C@@](C1)(C)O)C)C
• InChI: InChI=1S/C19H25N3O2/c1-13-10-21(12-19(13,4)24)18(23)17-7-5-6-16(9-17)11-22-15(3)8-14(2)20-22/h5-9,13,24H,10-12H2,1-4H3/t13-,19+/m1/s1
• InChIKey: PGGGDPDQZPBTLD-YJYMSZOUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-1-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol
• 别名: (3R*,4R*)-1-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3,4-dimethylpyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.368808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7697347
• LogD (pH = 7.4): 1.772468
• Log P: 1.772503
• 摩尔折射率: 106.1005 cm^3
• 极化性: 35.784954 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.29
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3