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

• ChemBase编号: 841404
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: N1(C(=O)c2c(nc(nc2)c2sccc2)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)c1cccs1
• InChI: InChI=1S/C18H19N3O2S/c1-11-4-5-12-9-21(10-13(12)7-11)18(23)14-8-19-16(20-17(14)22)15-3-2-6-24-15/h2-4,6,8,12-13H,5,7,9-10H2,1H3,(H,19,20,22)/t12-,13+/m1/s1
• InChIKey: GGECESWQGNHDPY-OLZOCXBDSA-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-(thiophen-2-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-2-(thiophen-2-yl)pyrimidin-4-ol
• 别名: 5-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-2-(2-thienyl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.667507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7266288
• LogD (pH = 7.4): 3.726404
• Log P: 3.7266319
• 摩尔折射率: 105.4721 cm^3
• 极化性: 35.81981 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: 2.44
• LOG S: -3.77
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2