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

• ChemBase编号: 660800
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1([C@H]2[C@H](CN(Cc3n[nH]c(c3)CC(C)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1n[nH]c(c1)CC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)10-16-11-17(21-20-16)13-22-8-6-18-15(12-22)4-5-19(25)23(18)7-3-9-24/h11,14-15,18,24H,3-10,12-13H2,1-2H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: FGGGPVGZIOMNSL-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.34332
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3484701
• LogD (pH = 7.4): 0.29144955
• Log P: 0.649093
• 摩尔折射率: 100.1093 cm^3
• 极化性: 38.419903 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7