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

• ChemBase编号: 368859
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H23N3O3S/c1-10-5-7-25-17(10)13-4-6-21(9-15(13)22)16(23)8-14-11(2)19-12(3)20-18(14)24/h5,7,13,15,22H,4,6,8-9H2,1-3H3,(H,19,20,24)/t13-,15-/m1/s1
• InChIKey: SVTGUBCDHYWBOT-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5537259
• LogD (pH = 7.4): 0.54800504
• Log P: 0.55381775
• 摩尔折射率: 97.4643 cm^3
• 极化性: 36.79332 Å^3
• 极化表面积: 82.0 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: 2
• Log P: 1.51
• LOG S: -3.12
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3