8-chloro-2-{[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 415971
• 分子式: C17H21ClN2O3
• 平均质量: 336.81324
• 单一同位素质量: 336.12407022
• SMILES: c12[nH]c(cc(=O)c1cccc2Cl)CN1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)Cc1cc(=O)c2c([nH]1)c(Cl)ccc2
• InChI: InChI=1S/C17H21ClN2O3/c1-2-17(23)6-7-20(10-15(17)22)9-11-8-14(21)12-4-3-5-13(18)16(12)19-11/h3-5,8,15,22-23H,2,6-7,9-10H2,1H3,(H,19,21)/t15-,17-/m1/s1
• InChIKey: WIOVRQIPSHMAIA-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-chloro-2-{[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}-1H-quinolin-4-one
• 别名: 8-chloro-2-{[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]methyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.673865
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.71301866
• LogD (pH = 7.4): 1.7810907
• Log P: 1.8487478
• 摩尔折射率: 92.8967 cm^3
• 极化性: 34.734417 Å^3
• 极化表面积: 72.8 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: 3
• Log P: 3.56
• LOG S: -3.69
• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 3