(4aR,8aS)-1-butyl-6-[(5-methylfuran-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 525067
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1([C@@H]2[C@@H](CN(Cc3oc(cc3)C)CC2)CCC1=O)CCCC
• Canonical SMILES: CCCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc(o1)C
• InChI: InChI=1S/C18H28N2O2/c1-3-4-10-20-17-9-11-19(12-15(17)6-8-18(20)21)13-16-7-5-14(2)22-16/h5,7,15,17H,3-4,6,8-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: YPUMLOIFWGXBFJ-WBVHZDCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.9382199
• LogD (pH = 7.4): 0.7904954
• Log P: 2.023615
• 摩尔折射率: 88.3773 cm^3
• 极化性: 34.17122 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -1.35
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 3