(4aS,8aR)-1-[2-(1H-imidazol-4-yl)ethyl]-6-(3-phenylpropanoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 408101
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3ccccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c27-21(8-6-17-4-2-1-3-5-17)25-12-11-20-18(15-25)7-9-22(28)26(20)13-10-19-14-23-16-24-19/h1-5,14,16,18,20H,6-13,15H2,(H,23,24)/t18-,20+/m0/s1
• InChIKey: DCIRPVDXTPWMOB-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.101815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.356706
• LogD (pH = 7.4): 1.0937198
• Log P: 1.1457254
• 摩尔折射率: 107.6892 cm^3
• 极化性: 41.636154 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6