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

• ChemBase编号: 419540
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1([C@H]2[C@H](CN(Cc3n(ccn3)C)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-15-3-5-17(26-15)7-11-24-18-8-10-23(13-16(18)4-6-20(24)25)14-19-21-9-12-22(19)2/h3,5,9,12,16,18H,4,6-8,10-11,13-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: RDAHKEYVWDXHAL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(1-methyl-1H-imidazol-2-yl)methyl]-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-[(1-methylimidazol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(5-methyl-2-furyl)ethyl]-6-[(1-methyl-1H-imidazol-2-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): -1.0788585
• LogD (pH = 7.4): 0.38692012
• Log P: 0.6625212
• 摩尔折射率: 101.1602 cm^3
• 极化性: 38.664318 Å^3
• 极化表面积: 54.51 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: 2.02
• LOG S: -3.52
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5