(3R,4R)-3-cyclopropyl-4-methyl-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-ol

• ChemBase编号: 353172
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C[C@]([C@@H](C1)C)(C1CC1)O
• Canonical SMILES: C[C@@H]1CN(C[C@@]1(O)C1CC1)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H21N3O2/c1-13-11-20(12-18(13,23)15-6-7-15)17(22)14-4-2-5-16(10-14)21-9-3-8-19-21/h2-5,8-10,13,15,23H,6-7,11-12H2,1H3/t13-,18+/m1/s1
• InChIKey: FKVNPOZLNPNUCA-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-3-cyclopropyl-4-methyl-1-[3-(pyrazol-1-yl)benzoyl]pyrrolidin-3-ol
• 别名: (3R*,4R*)-3-cyclopropyl-4-methyl-1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.933807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7987689
• LogD (pH = 7.4): 1.7988253
• Log P: 1.7988261
• 摩尔折射率: 88.3984 cm^3
• 极化性: 34.130142 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: 0.6
• LOG S: -1.98
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3