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

• ChemBase编号: 855408
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ccccc3)CC2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c25-19-7-6-16-13-23(20(26)15-4-2-1-3-5-15)10-9-18(16)24(19)11-8-17-12-21-14-22-17/h1-5,12,14,16,18H,6-11,13H2,(H,21,22)/t16-,18+/m0/s1
• InChIKey: KXFCFNHAZOTWTM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-benzoyl-1-[2-(1H-imidazol-4-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-benzoyl-1-[2-(1H-imidazol-4-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-benzoyl-1-[2-(1H-imidazol-4-yl)ethyl]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): -0.068028025
• LogD (pH = 7.4): 0.66898584
• Log P: 0.72099125
• 摩尔折射率: 99.0368 cm^3
• 极化性: 37.741257 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.37
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4