5-[({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 471834
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC[C@]1([C@@H]2N(CCC1)CCCC2)O)C
• Canonical SMILES: Cn1c(=O)n(c2c1cc(CNC[C@]1(O)CCCN3[C@@H]1CCCC3)cc2)C
• InChI: InChI=1S/C20H30N4O2/c1-22-16-8-7-15(12-17(16)23(2)19(22)25)13-21-14-20(26)9-5-11-24-10-4-3-6-18(20)24/h7-8,12,18,21,26H,3-6,9-11,13-14H2,1-2H3/t18-,20-/m1/s1
• InChIKey: SNXJXTZKFZOMEU-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)methyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-[({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)methyl]-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 13.839229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.014649
• LogD (pH = 7.4): -1.383276
• Log P: 1.4217659
• 摩尔折射率: 102.699 cm^3
• 极化性: 39.90872 Å^3
• 极化表面积: 59.05 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: 1.95
• LOG S: -3.48
• 极化表面积: 62.43 Å^2
• 可自由旋转的化学键: 4