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

• ChemBase编号: 770927
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCc3sccc3)CC2)cn(nc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2S/c1-21-12-15(11-20-21)19(25)22-8-7-17-14(13-22)4-5-18(24)23(17)9-6-16-3-2-10-26-16/h2-3,10-12,14,17H,4-9,13H2,1H3/t14-,17+/m0/s1
• InChIKey: YLIQZGOJJCARGR-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(1-methyl-1H-pyrazole-4-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(1-methylpyrazole-4-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-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): 1.1503652
• LogD (pH = 7.4): 1.1503792
• Log P: 1.1503793
• 摩尔折射率: 112.5635 cm^3
• 极化性: 38.191902 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.77
• LOG S: -2.57
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4