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

• ChemBase编号: 486400
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCC(=O)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H25N3O3S/c1-12-6-9-26-18(12)15-4-7-21(11-16(15)23)17(24)5-8-22-14(3)10-13(2)20-19(22)25/h6,9-10,15-16,23H,4-5,7-8,11H2,1-3H3/t15-,16-/m1/s1
• InChIKey: JINPPSAAWHQPOD-HZPDHXFCSA-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}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{3-[(3S*,4R*)-3-hydroxy-4-(3-methyl-2-thienyl)piperidin-1-yl]-3-oxopropyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.362311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0913646
• LogD (pH = 7.4): 1.091365
• Log P: 1.0913651
• 摩尔折射率: 102.7271 cm^3
• 极化性: 38.62633 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 1.43
• LOG S: -3.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4