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

• ChemBase编号: 470193
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCC3=CCCCC3)CC2)cn(nc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1cnn(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-23-14-18(13-22-23)21(27)24-11-10-19-17(15-24)7-8-20(26)25(19)12-9-16-5-3-2-4-6-16/h5,13-14,17,19H,2-4,6-12,15H2,1H3/t17-,19+/m0/s1
• InChIKey: QZRXQUHIENPVEA-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methyl-1H-pyrazole-4-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-(1-methylpyrazole-4-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(1-methyl-1H-pyrazol-4-yl)carbonyl]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): 1.2996681
• LogD (pH = 7.4): 1.2996821
• Log P: 1.2996824
• 摩尔折射率: 117.4686 cm^3
• 极化性: 39.991978 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: 1.82
• LOG S: -3.46
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4