[(4aS,8aR)-6-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 488606
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: [C@]12(CN(Cc3cnc(nc3)c3cc(ccc3)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C21H28N4O/c1-16-4-2-5-18(10-16)20-23-11-17(12-24-20)13-25-9-6-19-21(14-25,15-26)7-3-8-22-19/h2,4-5,10-12,19,22,26H,3,6-9,13-15H2,1H3/t19-,21-/m1/s1
• InChIKey: VFJBLTHNCOHGKM-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-{[2-(3-methylphenyl)-5-pyrimidinyl]methyl}octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023994
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2803862
• LogD (pH = 7.4): -0.40294835
• Log P: 2.1640365
• 摩尔折射率: 115.2771 cm^3
• 极化性: 41.22792 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: 2.07
• LOG S: -2.53
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4