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

• ChemBase编号: 740948
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1([C@H]2[C@H](CN(Cc3cn(nc3)C)CC2)CCC1=O)CCCO
• Canonical SMILES: OCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cnn(c1)C
• InChI: InChI=1S/C16H26N4O2/c1-18-10-13(9-17-18)11-19-7-5-15-14(12-19)3-4-16(22)20(15)6-2-8-21/h9-10,14-15,21H,2-8,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: MGBSLFWFGBQCNO-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.932507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5020041
• LogD (pH = 7.4): -1.7317495
• Log P: -0.76237434
• 摩尔折射率: 97.0242 cm^3
• 极化性: 32.902893 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -2.22
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5