(4aS,8aR)-1-(3-methylbutyl)-6-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 456036
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1C[C@H]2[C@H](N(C(=O)CC2)CCC(C)C)CC1
• Canonical SMILES: CC(CCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(=O)n2c([nH]1)ncn2)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)5-8-24-16-6-7-23(10-14(16)3-4-17(24)26)11-15-9-18(27)25-19(22-15)20-12-21-25/h9,12-14,16H,3-8,10-11H2,1-2H3,(H,20,21,22)/t14-,16+/m0/s1
• InChIKey: VTAODDAHJRTWAV-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(3-methylbutyl)-6-({7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(3-methylbutyl)-6-({7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-(3-methylbutyl)-6-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.421379
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1191273
• LogD (pH = 7.4): 0.5704823
• Log P: 1.0140986
• 摩尔折射率: 106.0952 cm^3
• 极化性: 39.090645 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.67
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 5