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

• ChemBase编号: 479346
• 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(Cc3oc(c(c3)C)C)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1nc[nH]c1)CCN(C2)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-9-18(26-15(14)2)12-23-7-6-19-16(11-23)3-4-20(25)24(19)8-5-17-10-21-13-22-17/h9-10,13,16,19H,3-8,11-12H2,1-2H3,(H,21,22)/t16-,19+/m0/s1
• InChIKey: YGTYJEMRVIAJMA-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.6685736
• LogD (pH = 7.4): -0.2228257
• Log P: 1.137625
• 摩尔折射率: 101.2895 cm^3
• 极化性: 38.665974 Å^3
• 极化表面积: 65.37 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: 1
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 5