[(4aS,8aR)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase编号: 784981
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: [C@@]12([C@H](NCCC2)CCN(C1)CCn1ncc(c1)Cl)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)CCn1ncc(c1)Cl
• InChI: InChI=1S/C14H23ClN4O/c15-12-8-17-19(9-12)7-6-18-5-2-13-14(10-18,11-20)3-1-4-16-13/h8-9,13,16,20H,1-7,10-11H2/t13-,14-/m1/s1
• InChIKey: JPYSOZLMCZAABE-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(4aS,8aR)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC传统名: [(4aS,8aR)-6-[2-(4-chloropyrazol-1-yl)ethyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• 别名: [(4aS*,8aR*)-6-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.02401
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7175243
• LogD (pH = 7.4): -2.183309
• Log P: 0.32949302
• 摩尔折射率: 91.3451 cm^3
• 极化性: 31.44211 Å^3
• 极化表面积: 53.32 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.47
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 4