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

• ChemBase编号: 334667
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc(OCC)ccc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: CCOc1cccc(c1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1c[nH]cn1
• InChI: InChI=1S/C22H30N4O2/c1-2-28-20-5-3-4-17(12-20)14-25-10-9-21-18(15-25)6-7-22(27)26(21)11-8-19-13-23-16-24-19/h3-5,12-13,16,18,21H,2,6-11,14-15H2,1H3,(H,23,24)/t18-,21+/m0/s1
• InChIKey: PVEITTVUBUJPPQ-GHTZIAJQSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(3-ethoxyphenyl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(3-ethoxyphenyl)methyl]-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(3-ethoxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.24674
• LogD (pH = 7.4): 0.19733451
• Log P: 1.5635324
• 摩尔折射率: 109.9195 cm^3
• 极化性: 42.625748 Å^3
• 极化表面积: 61.46 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: 2.11
• LOG S: -3.79
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7