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

• ChemBase编号: 857682
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C21H31N3O2/c25-20-6-3-14-24(20)18-9-7-17(8-10-18)15-22-16-21(26)11-4-13-23-12-2-1-5-19(21)23/h7-10,19,22,26H,1-6,11-16H2/t19-,21-/m1/s1
• InChIKey: XGJRZWXWEAGHHM-TZIWHRDSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.018241
• LogD (pH = 7.4): -1.4118519
• Log P: 1.488383
• 摩尔折射率: 103.4046 cm^3
• 极化性: 40.630596 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 2.59
• LOG S: -4.02
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5