(4aS,8aR)-6-[(2-methyl-1,3-oxazol-4-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 778285
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1([C@H]2[C@H](CN(Cc3nc(oc3)C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: Cc1occ(n1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C20H27N3O3/c1-14-3-5-18(26-14)7-10-23-19-8-9-22(11-16(19)4-6-20(23)24)12-17-13-25-15(2)21-17/h3,5,13,16,19H,4,6-12H2,1-2H3/t16-,19+/m0/s1
• InChIKey: KXWHSRGUQZNMBO-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.224792
• LogD (pH = 7.4): 0.3495965
• Log P: 0.6305767
• 摩尔折射率: 98.6096 cm^3
• 极化性: 37.846138 Å^3
• 极化表面积: 62.72 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: 0
• Log P: 1.61
• LOG S: -3.18
• 极化表面积: 62.72 Å^2
• 可自由旋转的化学键: 5