1-[2-(1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

• ChemBase编号: 458877
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: [C@]1([C@@H]2N(CCC1)CCCC2)(CN1CCC(CCN2C(=O)CCC2)CC1)O
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H37N3O2/c25-20-6-3-12-24(20)16-9-18-7-14-22(15-8-18)17-21(26)10-4-13-23-11-2-1-5-19(21)23/h18-19,26H,1-17H2/t19-,21-/m1/s1
• InChIKey: HXDBMIVYUXYVCQ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}piperidin-4-yl)ethyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.832013
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6183014
• LogD (pH = 7.4): -2.1567857
• Log P: 1.1260976
• 摩尔折射率: 105.3261 cm^3
• 极化性: 41.372246 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.51
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5