(4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 351932
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cn3nccc3C)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)Cn1nccc1C
• InChI: InChI=1S/C22H32N4O2/c1-17-9-12-23-26(17)16-22(28)24-13-11-20-19(15-24)7-8-21(27)25(20)14-10-18-5-3-2-4-6-18/h5,9,12,19-20H,2-4,6-8,10-11,13-16H2,1H3/t19-,20+/m0/s1
• InChIKey: RKMREKMYBLGVPY-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(5-methyl-1H-pyrazol-1-yl)acetyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(cyclohex-1-en-1-yl)ethyl]-6-[2-(5-methylpyrazol-1-yl)acetyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(2-cyclohex-1-en-1-ylethyl)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]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): 1.3193208
• LogD (pH = 7.4): 1.3196399
• Log P: 1.3196441
• 摩尔折射率: 121.4467 cm^3
• 极化性: 42.04044 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: 3.3
• LOG S: -4.82
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5