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

• ChemBase编号: 609255
• 分子式: C17H21N3O4S
• 平均质量: 363.43134
• 单一同位素质量: 363.12527717
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H21N3O4S/c1-11-5-9-25-16(11)12-2-6-20(10-13(12)21)15(23)4-8-19-7-3-14(22)18-17(19)24/h3,5,7,9,12-13,21H,2,4,6,8,10H2,1H3,(H,18,22,24)/t12-,13-/m1/s1
• InChIKey: KCKDUAHTUYFXPP-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.76202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.42430913
• LogD (pH = 7.4): 0.42247134
• Log P: 0.4243327
• 摩尔折射率: 93.322 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.44
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 4