(4aS,8aR)-1-(3-methoxypropyl)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 321444
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c(c3)CC(C)C)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C20H34N4O2/c1-15(2)11-17-12-18(22-21-17)14-23-9-7-19-16(13-23)5-6-20(25)24(19)8-4-10-26-3/h12,15-16,19H,4-11,13-14H2,1-3H3,(H,21,22)/t16-,19+/m0/s1
• InChIKey: NLOMVWIPSLVCDY-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methoxypropyl)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methoxypropyl)-6-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.3546505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70534354
• LogD (pH = 7.4): 0.93457603
• Log P: 1.2922195
• 摩尔折射率: 104.8605 cm^3
• 极化性: 40.33183 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.58
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8