(4aS,8aR)-N-ethyl-1-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase编号: 433274
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCC)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: CCNC(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccc(o1)C
• InChI: InChI=1S/C18H27N3O3/c1-3-19-18(23)20-10-9-16-14(12-20)5-7-17(22)21(16)11-8-15-6-4-13(2)24-15/h4,6,14,16H,3,5,7-12H2,1-2H3,(H,19,23)/t14-,16+/m0/s1
• InChIKey: QKXSNKHNHJHSRE-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-N-ethyl-1-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC传统名: (4aS,8aR)-N-ethyl-1-[2-(5-methylfuran-2-yl)ethyl]-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• 别名: (4aS*,8aR*)-N-ethyl-1-[2-(5-methyl-2-furyl)ethyl]-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 15.049094
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.2335079
• LogD (pH = 7.4): 0.23350841
• Log P: 0.23350842
• 摩尔折射率: 91.9623 cm^3
• 极化性: 35.023476 Å^3
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.54
• 极化表面积: 65.79 Å^2
• 可自由旋转的化学键: 4