[(4aS,8aR)-6-(6-phenylpyridazin-3-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 491980
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: [C@]12(CN(c3nnc(cc3)c3ccccc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-14-19-10-4-11-20-17(19)9-12-23(13-19)18-8-7-16(21-22-18)15-5-2-1-3-6-15/h1-3,5-8,17,20,24H,4,9-14H2/t17-,19-/m1/s1
• InChIKey: BZQCFCICFZGWSR-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-(6-phenylpyridazin-3-yl)-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-(6-phenylpyridazin-3-yl)-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-(6-phenyl-3-pyridazinyl)octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.023248
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3859278
• LogD (pH = 7.4): -0.44438094
• Log P: 1.8170785
• 摩尔折射率: 96.8305 cm^3
• 极化性: 37.916527 Å^3
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -1.65
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 3