5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-phenylpyrimidin-4-ol

• ChemBase编号: 631875
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: N1(C(=O)c2c(nc(nc2)c2ccccc2)O)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-13-7-8-15-11-23(12-16(15)9-13)20(25)17-10-21-18(22-19(17)24)14-5-3-2-4-6-14/h2-7,10,15-16H,8-9,11-12H2,1H3,(H,21,22,24)/t15-,16+/m1/s1
• InChIKey: KRMJQTFIOVERQA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-2-phenylpyrimidin-4-ol
• IUPAC传统名: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-phenylpyrimidin-4-ol
• 别名: 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2-phenylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.782962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0869975
• LogD (pH = 7.4): 4.0868263
• Log P: 4.0870013
• 摩尔折射率: 108.5822 cm^3
• 极化性: 37.13397 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.06
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2