(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 567398
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)C1CCCCC1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C22H27N3O2/c26-22(27)20-15-25(14-19(20)17-7-3-1-4-8-17)13-16-11-23-21(24-12-16)18-9-5-2-6-10-18/h1,3-4,7-8,11-12,18-20H,2,5-6,9-10,13-15H2,(H,26,27)/t19-,20+/m0/s1
• InChIKey: OJZIGGGKIUFLFZ-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.971126
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8548417
• LogD (pH = 7.4): 0.8472111
• Log P: 0.8553059
• 摩尔折射率: 105.2851 cm^3
• 极化性: 40.728706 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 2.85
• LOG S: -6.37
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5