(4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 561357
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCc3c[nH]nc3)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H28N4O3/c23-10-2-8-22-16-7-9-21(13-15(16)5-6-18(22)25)17(24)4-1-3-14-11-19-20-12-14/h11-12,15-16,23H,1-10,13H2,(H,19,20)/t15-,16+/m0/s1
• InChIKey: PBFZSTNLFZYDBI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-hydroxypropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-hydroxypropyl)-6-[4-(1H-pyrazol-4-yl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.307771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.66029644
• LogD (pH = 7.4): -0.6601539
• Log P: -0.660152
• 摩尔折射率: 95.3907 cm^3
• 极化性: 36.377056 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.17
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 7