1-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase编号: 858903
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(=O)n(CC(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cccn1
• Canonical SMILES: O=C(N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)Cn1cccnc1=O
• InChI: InChI=1S/C21H21N3O3/c25-19-13-23(20(26)14-24-10-3-9-22-21(24)27)11-8-18(19)17-7-6-15-4-1-2-5-16(15)12-17/h1-7,9-10,12,18-19,25H,8,11,13-14H2/t18-,19+/m0/s1
• InChIKey: PIOUFDGDBKQFIE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2-one
• 别名: 1-{2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]-2-oxoethyl}pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.454371
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9593784
• LogD (pH = 7.4): 0.9593785
• Log P: 0.95937854
• 摩尔折射率: 102.196 cm^3
• 极化性: 40.147537 Å^3
• 极化表面积: 73.21 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: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.2
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3