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

• ChemBase编号: 533169
• 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(cc3)CC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCc1ccc(o1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C20H28N4O2/c1-2-17-4-5-18(26-17)13-23-9-8-19-15(12-23)3-6-20(25)24(19)10-7-16-11-21-14-22-16/h4-5,11,14-15,19H,2-3,6-10,12-13H2,1H3,(H,21,22)/t15-,19+/m0/s1
• InChIKey: NPCOJXDNRCPACJ-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(5-ethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(5-ethylfuran-2-yl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(5-ethyl-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: 13.101828
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5603445
• LogD (pH = 7.4): -0.08202285
• Log P: 1.146726
• 摩尔折射率: 100.7723 cm^3
• 极化性: 38.742943 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.35
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 6