3-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 557436
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C22H30N2O3/c1-15-3-4-20-17(11-15)12-18(21(25)23-20)14-24-8-7-22(26,16(2)13-24)19-5-9-27-10-6-19/h3-4,11-12,16,19,26H,5-10,13-14H2,1-2H3,(H,23,25)/t16-,22+/m1/s1
• InChIKey: AYXBDUMLXINCMR-ZHRRBRCNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.726015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.975636
• LogD (pH = 7.4): 0.71747327
• Log P: 2.0770283
• 摩尔折射率: 109.5028 cm^3
• 极化性: 41.3933 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.85
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3