3-{[(4aS,8aR)-4a-(hydroxymethyl)-1-(pent-2-yn-1-yl)-decahydro-1,6-naphthyridin-6-yl]methyl}phenol

• ChemBase编号: 545103
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: [C@@]12([C@H](N(CC#CCC)CCC2)CCN(C1)Cc1cc(O)ccc1)CO
• Canonical SMILES: CCC#CCN1CCC[C@]2([C@H]1CCN(C2)Cc1cccc(c1)O)CO
• InChI: InChI=1S/C21H30N2O2/c1-2-3-4-11-23-12-6-10-21(17-24)16-22(13-9-20(21)23)15-18-7-5-8-19(25)14-18/h5,7-8,14,20,24-25H,2,6,9-13,15-17H2,1H3/t20-,21-/m1/s1
• InChIKey: KBSKHOGYGAAFEI-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4aS,8aR)-4a-(hydroxymethyl)-1-(pent-2-yn-1-yl)-decahydro-1,6-naphthyridin-6-yl]methyl}phenol
• IUPAC传统名: 3-{[(4aS,8aR)-4a-(hydroxymethyl)-1-(pent-2-yn-1-yl)-hexahydro-2H-1,6-naphthyridin-6-yl]methyl}phenol
• 别名: 3-{[(4aS*,8aR*)-4a-(hydroxymethyl)-1-(2-pentyn-1-yl)octahydro-1,6-naphthyridin-6(2H)-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.5561
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3183935
• LogD (pH = 7.4): 1.231379
• Log P: 2.3984644
• 摩尔折射率: 103.1181 cm^3
• 极化性: 39.679184 Å^3
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.29
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 6