1-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 444946
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N3O4S/c1-10-4-6-25-15(10)12-3-5-19(8-13(12)21)14(22)9-20-7-11(2)16(23)18-17(20)24/h4,6-7,12-13,21H,3,5,8-9H2,1-2H3,(H,18,23,24)/t12-,13-/m1/s1
• InChIKey: UMMRRCDBCQCVIA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{2-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-2-oxoethyl}-5-methyl-3H-pyrimidine-2,4-dione
• 别名: 1-{2-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-2-oxoethyl}-5-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001386
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58285695
• LogD (pH = 7.4): 0.5817968
• Log P: 0.5828705
• 摩尔折射率: 92.9797 cm^3
• 极化性: 35.495205 Å^3
• 极化表面积: 89.95 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: 0.87
• LOG S: -2.6
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 3