3-chloro-5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 721250
• 分子式: C15H21ClN2O4
• 平均质量: 328.79124
• 单一同位素质量: 328.11898484
• SMILES: c1(C(=O)N2CC([C@](CC2)(O)COC)(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C15H21ClN2O4/c1-14(2)8-18(5-4-15(14,21)9-22-3)13(20)10-6-11(16)12(19)17-7-10/h6-7,21H,4-5,8-9H2,1-3H3,(H,17,19)/t15-/m1/s1
• InChIKey: LXSJYKWEPZAOMZ-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.242658
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.08043266
• LogD (pH = 7.4): -0.085845046
• Log P: -0.08036112
• 摩尔折射率: 83.8681 cm^3
• 极化性: 32.090412 Å^3
• 极化表面积: 78.87 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: -0.71
• LOG S: -2.3
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3