5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 502454
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-9-7-19(8-10(2)22-9)15(20)13-11(3)17-16(21)18-14(13)12-5-4-6-23-12/h4-6,9-10,14H,7-8H2,1-3H3,(H2,17,18,21)/t9-,10+,14?
• InChIKey: IBRLULCJSZJDEI-XFLKPENQSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-methyl-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-4-methyl-6-(thiophen-2-yl)-3,6-dihydro-1H-pyrimidin-2-one
• 别名: 5-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}-6-methyl-4-(2-thienyl)-3,4-dihydropyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.6605
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67220587
• LogD (pH = 7.4): 0.6722054
• Log P: 0.6722075
• 摩尔折射率: 88.3338 cm^3
• 极化性: 33.688442 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2