(4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 663354
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oc(cc3)COC)CC2)CCC1=O)CC(C)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CC(C)C
• InChI: InChI=1S/C19H28N2O4/c1-13(2)10-21-16-8-9-20(11-14(16)4-7-18(21)22)19(23)17-6-5-15(25-17)12-24-3/h5-6,13-14,16H,4,7-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: QTBOZGKJPDDATO-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[5-(methoxymethyl)furan-2-carbonyl]-1-(2-methylpropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-isobutyl-6-[5-(methoxymethyl)-2-furoyl]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): 0.8968305
• LogD (pH = 7.4): 0.8968312
• Log P: 0.8968312
• 摩尔折射率: 94.8719 cm^3
• 极化性: 36.294064 Å^3
• 极化表面积: 62.99 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: 1.65
• LOG S: -3.15
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 5