5-(2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 794325
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-12-10-22(11-13(2)25-12)16-4-6-21(7-5-16)17(23)8-15-9-19-14(3)20-18(15)24/h9,12-13,16H,4-8,10-11H2,1-3H3,(H,19,20,24)/t12-,13+
• InChIKey: CQCACANNJIGDKH-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}-2-oxoethyl)-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.261294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1916876
• LogD (pH = 7.4): -1.430914
• Log P: -0.9214697
• 摩尔折射率: 94.952 cm^3
• 极化性: 36.84344 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 3