3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase编号: 780246
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(=O)CCN2C[C@H]([C@@](CC2)(O)CC)O)c2c(CCC1)cccc2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C19H28N2O3/c1-2-19(24)10-13-20(14-17(19)22)12-9-18(23)21-11-5-7-15-6-3-4-8-16(15)21/h3-4,6,8,17,22,24H,2,5,7,9-14H2,1H3/t17-,19-/m1/s1
• InChIKey: XXEPOOBGAVQNTL-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]propan-1-one
• 别名: (3R*,4R*)-1-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.393671
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7860522
• LogD (pH = 7.4): -0.041457407
• Log P: 1.1188546
• 摩尔折射率: 94.0595 cm^3
• 极化性: 36.77023 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.61
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 4