(4aS,8aR)-6-[2-(1H-pyrazol-1-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 386259
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nccc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2S/c24-18-5-4-15-13-21(19(25)14-22-9-2-8-20-22)10-7-17(15)23(18)11-6-16-3-1-12-26-16/h1-3,8-9,12,15,17H,4-7,10-11,13-14H2/t15-,17+/m0/s1
• InChIKey: QVVYJXHSSPBBOU-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97066706
• LogD (pH = 7.4): 0.9707783
• Log P: 0.9707797
• 摩尔折射率: 111.3919 cm^3
• 极化性: 38.474133 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.44
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5