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

• ChemBase编号: 528170
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCn3ncnc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCn1cncn1)C
• InChI: InChI=1S/C17H27N5O2/c1-13(2)9-22-15-5-7-20(10-14(15)3-4-17(22)24)16(23)6-8-21-12-18-11-19-21/h11-15H,3-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: URGXLRRLLQCTLU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1,2,4-triazol-1-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]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): -0.16068351
• LogD (pH = 7.4): -0.1604428
• Log P: -0.16043973
• 摩尔折射率: 102.6417 cm^3
• 极化性: 34.87317 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 0.46
• LOG S: -2.02
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5