5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 569249
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C16H25N3O4/c1-11-17-8-12(14(21)18-11)7-13(20)19-6-5-16(22,10-23-4)15(2,3)9-19/h8,22H,5-7,9-10H2,1-4H3,(H,17,18,21)/t16-/m1/s1
• InChIKey: ZQEOFDPWQRQHSE-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.235126
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1823813
• LogD (pH = 7.4): -1.1878487
• Log P: -1.1822691
• 摩尔折射率: 85.0055 cm^3
• 极化性: 33.017433 Å^3
• 极化表面积: 91.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.19
• LOG S: -2.71
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 4