(1R,9aR)-1-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 517247
• 分子式: C19H34N4O
• 平均质量: 334.49946
• 单一同位素质量: 334.27326173
• SMILES: n1c(cc([nH]1)CN(C[C@]1([C@@H]2N(CCC1)CCCC2)O)C)C(C)(C)C
• Canonical SMILES: CN(C[C@]1(O)CCCN2[C@@H]1CCCC2)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H34N4O/c1-18(2,3)16-12-15(20-21-16)13-22(4)14-19(24)9-7-11-23-10-6-5-8-17(19)23/h12,17,24H,5-11,13-14H2,1-4H3,(H,20,21)/t17-,19-/m1/s1
• InChIKey: KNEJLDYRMRGSGG-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.731859
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6307002
• LogD (pH = 7.4): 0.3881578
• Log P: 2.6977432
• 摩尔折射率: 99.6839 cm^3
• 极化性: 38.734734 Å^3
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.08
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 5