(4aS,8aR)-6-(1H-pyrazole-3-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 674913
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3n[nH]cc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(c1cc[nH]n1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C18H22N4O2S/c23-17-4-3-13-12-21(18(24)15-5-8-19-20-15)9-7-16(13)22(17)10-6-14-2-1-11-25-14/h1-2,5,8,11,13,16H,3-4,6-7,9-10,12H2,(H,19,20)/t13-,16+/m0/s1
• InChIKey: VPTXLYDXAOFMFX-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.320933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4125448
• LogD (pH = 7.4): 1.4120367
• Log P: 1.4125535
• 摩尔折射率: 96.9755 cm^3
• 极化性: 36.440914 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.38
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4