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

• ChemBase编号: 600015
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: N12[C@@H]([C@](O)(CNCc3ncc(nc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1cnc(cn1)CNC[C@]1(O)CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H26N4O/c1-13-9-19-14(11-18-13)10-17-12-16(21)6-4-8-20-7-3-2-5-15(16)20/h9,11,15,17,21H,2-8,10,12H2,1H3/t15-,16-/m1/s1
• InChIKey: PNSHZOGYSWKVPY-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.838848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.327285
• LogD (pH = 7.4): -2.299119
• Log P: -0.06289919
• 摩尔折射率: 82.2859 cm^3
• 极化性: 32.768948 Å^3
• 极化表面积: 61.28 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: 5
• 质子供体: 2
• Log P: 0.68
• LOG S: -0.89
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4