methyl (2S,4R)-4-hydroxy-1-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylate

• ChemBase编号: 442314
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)Cc1cnc(nc1)c1cc2c(cc1)cccc2
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cnc(nc1)c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C21H21N3O3/c1-27-21(26)19-9-18(25)13-24(19)12-14-10-22-20(23-11-14)17-7-6-15-4-2-3-5-16(15)8-17/h2-8,10-11,18-19,25H,9,12-13H2,1H3/t18-,19+/m1/s1
• InChIKey: ZZQKUNOJJOHCAN-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-4-hydroxy-1-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-hydroxy-1-{[2-(naphthalen-2-yl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4R*)-4-hydroxy-1-{[2-(2-naphthyl)pyrimidin-5-yl]methyl}pyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.813945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8904563
• LogD (pH = 7.4): 2.3725631
• Log P: 2.3839834
• 摩尔折射率: 112.5842 cm^3
• 极化性: 41.402378 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -2.66
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5