(4aS,8aR)-6-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 560306
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nc([nH]n3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-12(2)10-23-15-8-9-22(11-14(15)4-6-18(23)25)17(24)7-5-16-19-13(3)20-21-16/h12,14-15H,4-11H2,1-3H3,(H,19,20,21)/t14-,15+/m0/s1
• InChIKey: KAFINJRHKQFUFV-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.64222527
• LogD (pH = 7.4): 0.63525075
• Log P: 0.64302254
• 摩尔折射率: 96.6001 cm^3
• 极化性: 36.63026 Å^3
• 极化表面积: 82.19 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: 0.85
• LOG S: -2.46
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5