3-chloro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 533795
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C17H23ClN2O4/c1-11-10-20(16(22)12-8-14(18)15(21)19-9-12)5-4-17(11,23)13-2-6-24-7-3-13/h8-9,11,13,23H,2-7,10H2,1H3,(H,19,21)/t11-,17+/m1/s1
• InChIKey: CZFRQVABZORBFQ-DIFFPNOSSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.10402135
• LogD (pH = 7.4): -0.10943398
• Log P: -0.10395035
• 摩尔折射率: 91.7752 cm^3
• 极化性: 35.033813 Å^3
• 极化表面积: 78.87 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: 2
• Log P: -0.79
• LOG S: -2.42
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 2