(4aS,8aR)-1-(4-hydroxybutyl)-6-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 673885
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)CC=C)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)CC=C
• InChI: InChI=1S/C19H30N4O2/c1-2-8-22-14-16(12-20-22)13-21-10-7-18-17(15-21)5-6-19(25)23(18)9-3-4-11-24/h2,12,14,17-18,24H,1,3-11,13,15H2/t17-,18+/m0/s1
• InChIKey: NLUGLKMHQXKTHG-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(4-hydroxybutyl)-6-{[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(4-hydroxybutyl)-6-{[1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-allyl-1H-pyrazol-4-yl)methyl]-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 15.972544
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2232294
• LogD (pH = 7.4): -0.45098504
• Log P: 0.48623815
• 摩尔折射率: 110.8315 cm^3
• 极化性: 38.25393 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.17
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 8