(1R,9aR)-1-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 333618
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: N12[C@@H]([C@](O)(CNCc3cc(c(cc3)OC)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc(CNC[C@]2(O)CCCN3[C@@H]2CCCC3)ccc1OC
• InChI: InChI=1S/C19H30N2O3/c1-23-16-8-7-15(12-17(16)24-2)13-20-14-19(22)9-5-11-21-10-4-3-6-18(19)21/h7-8,12,18,20,22H,3-6,9-11,13-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: DWNGHSDQKDGZMH-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(3,4-dimethoxyphenyl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(3,4-dimethoxybenzyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.839248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.603135
• LogD (pH = 7.4): -0.9775731
• Log P: 1.844261
• 摩尔折射率: 95.4568 cm^3
• 极化性: 37.832775 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.59
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6