3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 657567
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N12[C@@H]([C@](O)(CNCCC(=O)Nc3c(OC)cccc3)CCC1)CCCC2
• Canonical SMILES: COc1ccccc1NC(=O)CCNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H31N3O3/c1-26-17-8-3-2-7-16(17)22-19(24)10-12-21-15-20(25)11-6-14-23-13-5-4-9-18(20)23/h2-3,7-8,18,21,25H,4-6,9-15H2,1H3,(H,22,24)/t18-,20-/m1/s1
• InChIKey: MBELZLHREQYHIF-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1R,9aR)-1-hydroxy-octahydro-1H-quinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-({[(1R,9aR)-1-hydroxy-octahydroquinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide
• 别名: 3-({[(1R,9aR)-1-hydroxyoctahydro-2H-quinolizin-1-yl]methyl}amino)-N-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.436667
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.1143174
• LogD (pH = 7.4): -1.5195091
• Log P: 1.4267572
• 摩尔折射率: 103.4423 cm^3
• 极化性: 40.199223 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7