[(4aS,8aR)-6-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 782469
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H24N4O3/c23-13-18-6-1-7-19-16(18)5-10-21(12-18)17(24)15-4-3-14(25-15)11-22-9-2-8-20-22/h2-4,8-9,16,19,23H,1,5-7,10-13H2/t16-,18-/m1/s1
• InChIKey: QYWZHQLCVQZWJL-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.0231695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4925845
• LogD (pH = 7.4): -2.5960917
• Log P: -0.29048285
• 摩尔折射率: 104.274 cm^3
• 极化性: 35.50002 Å^3
• 极化表面积: 83.53 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: -0.27
• LOG S: -2.79
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 4