[(4aS,8aR)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 764362
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: [C@]12(CN(Cc3cnc(nc3)C3CCCCC3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cnc(nc1)C1CCCCC1
• InChI: InChI=1S/C20H32N4O/c25-15-20-8-4-9-21-18(20)7-10-24(14-20)13-16-11-22-19(23-12-16)17-5-2-1-3-6-17/h11-12,17-18,21,25H,1-10,13-15H2/t18-,20-/m1/s1
• InChIKey: MVRYEVJYMXLUDD-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[(2-cyclohexylpyrimidin-5-yl)methyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[(2-cyclohexyl-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): -2.3229465
• LogD (pH = 7.4): -0.7313751
• Log P: 1.7968048
• 摩尔折射率: 100.6514 cm^3
• 极化性: 39.410484 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: 1.31
• LOG S: -1.82
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 4