(4aS,8aR)-6-[2-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)acetyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 848976
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CC(C)C)CC1
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1c(C)[nH][nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-11(2)9-22-15-6-7-21(10-13(15)4-5-16(22)23)17(24)8-14-12(3)19-20-18(14)25/h11,13,15H,4-10H2,1-3H3,(H2,19,20,25)/t13-,15+/m0/s1
• InChIKey: KLPCIDANMMDNQP-DZGCQCFKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9189796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6764555
• LogD (pH = 7.4): -0.7819744
• Log P: -0.67490137
• 摩尔折射率: 105.8064 cm^3
• 极化性: 36.25965 Å^3
• 极化表面积: 81.75 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: 2
• Log P: 1.79
• LOG S: -3.27
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4