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

• ChemBase编号: 457601
• 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)CCCn3ncnc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCn1cncn1)C
• InChI: InChI=1S/C18H29N5O2/c1-14(2)10-23-16-7-9-21(11-15(16)5-6-18(23)25)17(24)4-3-8-22-13-19-12-20-22/h12-16H,3-11H2,1-2H3/t15-,16+/m0/s1
• InChIKey: NHWRKPMMGADXFL-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12797536
• LogD (pH = 7.4): 0.12821838
• Log P: 0.12822148
• 摩尔折射率: 107.3967 cm^3
• 极化性: 36.707764 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.31
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6