(1R,9aR)-1-({[3-(pyridin-3-yloxy)propyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 631093
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N12[C@@H]([C@](O)(CNCCCOc3cnccc3)CCC1)CCCC2
• Canonical SMILES: O[C@@]1(CNCCCOc2cccnc2)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H29N3O2/c22-18(8-4-12-21-11-2-1-7-17(18)21)15-20-10-5-13-23-16-6-3-9-19-14-16/h3,6,9,14,17,20,22H,1-2,4-5,7-8,10-13,15H2/t17-,18-/m1/s1
• InChIKey: OIBUYDHVUMUWMA-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.829499
• LogD (pH = 7.4): -2.3446279
• Log P: 0.9214674
• 摩尔折射率: 91.1785 cm^3
• 极化性: 36.262573 Å^3
• 极化表面积: 57.62 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: 2
• Log P: 2.17
• LOG S: -2.38
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 7