3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 624250
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCC2)O)C)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O3/c1-15-14-24(13-12-22(15,27)17-8-5-9-17)21(26)18-10-11-19(23-20(18)25)16-6-3-2-4-7-16/h2-4,6-7,10-11,15,17,27H,5,8-9,12-14H2,1H3,(H,23,25)/t15-,22+/m1/s1
• InChIKey: RJEYDLDZILPACE-QRQCRPRQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-6-phenyl-1H-pyridin-2-one
• 别名: 3-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]carbonyl}-6-phenylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.10913
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4887068
• LogD (pH = 7.4): 1.487966
• Log P: 1.4887168
• 摩尔折射率: 105.9916 cm^3
• 极化性: 40.22957 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 3