5-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 338778
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-10-4-5-13-8-20(9-14(13)6-10)16(21)7-15-11(2)18-12(3)19-17(15)22/h4,13-14H,5-9H2,1-3H3,(H,18,19,22)/t13-,14+/m1/s1
• InChIKey: VAMSUMLGTLMFDP-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.21718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2957738
• LogD (pH = 7.4): 0.29005712
• Log P: 0.29586983
• 摩尔折射率: 86.6905 cm^3
• 极化性: 32.521217 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.28
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2