(1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol

• ChemBase编号: 639350
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N12[C@@H]([C@](O)(CNCc3c(cc4c(c3)OCCO4)OC)CCC1)CCCC2
• Canonical SMILES: COc1cc2OCCOc2cc1CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H30N2O4/c1-24-16-12-18-17(25-9-10-26-18)11-15(16)13-21-14-20(23)6-4-8-22-7-3-2-5-19(20)22/h11-12,19,21,23H,2-10,13-14H2,1H3/t19-,20-/m1/s1
• InChIKey: KYCRYJPDJVOXIA-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-octahydro-1H-quinolizin-1-ol
• IUPAC传统名: (1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)-octahydroquinolizin-1-ol
• 别名: (1R,9aR)-1-({[(7-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]amino}methyl)octahydro-2H-quinolizin-1-ol

理论计算性质

JChem

• Acid pKa: 13.839042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3519707
• LogD (pH = 7.4): -0.91210103
• Log P: 1.5150648
• 摩尔折射率: 99.951 cm^3
• 极化性: 39.62536 Å^3
• 极化表面积: 63.19 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: 6
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.01
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 5