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

• ChemBase编号: 691073
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H21N3O2/c1-11-7-12(2)19(16(21)17-11)10-15(20)18-8-13-5-3-4-6-14(13)9-18/h3-4,7,13-14H,5-6,8-10H2,1-2H3/t13-,14+
• InChIKey: PEWOSJWVBPPXPD-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.222158
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35304296
• LogD (pH = 7.4): 0.35304314
• Log P: 0.35304314
• 摩尔折射率: 82.9719 cm^3
• 极化性: 30.683037 Å^3
• 极化表面积: 52.98 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.24
• 极化表面积: 55.2 Å^2