(1R,9aR)-1-({[(2,5-dimethylphenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 395418
• 分子式: C19H30N2O
• 平均质量: 302.4543
• 单一同位素质量: 302.23581359
• SMILES: N12[C@@H]([C@](O)(CNCc3c(ccc(c3)C)C)CCC1)CCCC2
• Canonical SMILES: Cc1ccc(c(c1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C19H30N2O/c1-15-7-8-16(2)17(12-15)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: VQFPGAZBCKEZPG-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(2,5-dimethylphenyl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(2,5-dimethylphenyl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[(2,5-dimethylbenzyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.839498
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.413356
• LogD (pH = 7.4): 0.13658202
• Log P: 3.1864464
• 摩尔折射率: 92.6128 cm^3
• 极化性: 36.35446 Å^3
• 极化表面积: 35.5 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: 3
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.45
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4