3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 855845
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C20H30N2O4/c1-13-11-15(3)21(4)18(23)17(13)19(24)22-8-7-20(25,14(2)12-22)16-5-9-26-10-6-16/h11,14,16,25H,5-10,12H2,1-4H3/t14-,20+/m1/s1
• InChIKey: PPHZVTIDDMHUPT-VLIAUNLRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.27137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05656192
• LogD (pH = 7.4): 0.05656319
• Log P: 0.056563266
• 摩尔折射率: 102.0568 cm^3
• 极化性: 38.64576 Å^3
• 极化表面积: 70.08 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.31
• 极化表面积: 71.77 Å^2
• 可自由旋转的化学键: 2