5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 783587
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C17H25N3O3/c1-11-14(16(22)19-12(2)18-11)9-15(21)20-8-7-17(23)6-4-3-5-13(17)10-20/h13,23H,3-10H2,1-2H3,(H,18,19,22)/t13-,17-/m0/s1
• InChIKey: XTVSAZBZPSWDAY-GUYCJALGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(4aS*,8aS*)-4a-hydroxyoctahydroisoquinolin-2(1H)-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5654941
• LogD (pH = 7.4): -0.5712121
• Log P: -0.56539935
• 摩尔折射率: 87.5096 cm^3
• 极化性: 33.40841 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 0.91
• LOG S: -2.31
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 2