(3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 319527
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1n[nH]c(c1)C(C)(C)C)c1ccncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N4O2/c1-18(2,3)16-8-13(20-21-16)9-22-10-14(15(11-22)17(23)24)12-4-6-19-7-5-12/h4-8,14-15H,9-11H2,1-3H3,(H,20,21)(H,23,24)/t14-,15+/m0/s1
• InChIKey: RKHNWPYBVIVDGM-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(pyridin-4-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7847002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9207687
• LogD (pH = 7.4): -0.95425314
• Log P: -0.89737284
• 摩尔折射率: 92.3459 cm^3
• 极化性: 35.47492 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -3.53
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5