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

• ChemBase编号: 695967
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC1)Cc1c(CNC[C@]2([C@@H]3N(CCC2)CCCC3)O)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H33N3O2/c26-21-10-5-13-25(21)16-19-8-2-1-7-18(19)15-23-17-22(27)11-6-14-24-12-4-3-9-20(22)24/h1-2,7-8,20,23,27H,3-6,9-17H2/t20-,22-/m1/s1
• InChIKey: KYDDQPHAYNOULT-IFMALSPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839184
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.8246982
• LogD (pH = 7.4): -1.1877705
• Log P: 1.5548977
• 摩尔折射率: 108.2396 cm^3
• 极化性: 42.48334 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6