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

• ChemBase编号: 754902
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1([C@H]2[C@H](CN(Cc3oc(cc3)CCC)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCCc1ccc(o1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C21H30N4O2/c1-2-3-18-5-6-19(27-18)14-24-10-9-20-16(13-24)4-7-21(26)25(20)11-8-17-12-22-15-23-17/h5-6,12,15-16,20H,2-4,7-11,13-14H2,1H3,(H,22,23)/t16-,20+/m0/s1
• InChIKey: OCFPWGROURIAMQ-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-propylfuran-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-propylfuran-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[2-(1H-imidazol-4-yl)ethyl]-6-[(5-propyl-2-furyl)methyl]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): -2.1143193
• LogD (pH = 7.4): 0.36437765
• Log P: 1.5912946
• 摩尔折射率: 105.3733 cm^3
• 极化性: 40.582344 Å^3
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7