2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 626787
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(N2C[C@H]([C@@](CC2)(O)CC)O)nc2c(cc1C#N)CCCC2
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C17H23N3O2/c1-2-17(22)7-8-20(11-15(17)21)16-13(10-18)9-12-5-3-4-6-14(12)19-16/h9,15,21-22H,2-8,11H2,1H3/t15-,17-/m1/s1
• InChIKey: PBDMWCCRSJPZMW-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.383287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0654573
• LogD (pH = 7.4): 2.0711317
• Log P: 2.0712051
• 摩尔折射率: 85.4068 cm^3
• 极化性: 32.29445 Å^3
• 极化表面积: 80.38 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: 2.38
• LOG S: -3.7
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 2