(4aR,8aS)-1-(2-cyclohexylethyl)-6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 511288
• 分子式: C26H35FN4O2
• 平均质量: 454.5801032
• 单一同位素质量: 454.2744046
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCc3nc4c([nH]3)ccc(c4)F)CC2)CCC1=O)CCC1CCCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2CCC1CCCCC1
• InChI: InChI=1S/C26H35FN4O2/c27-20-7-8-21-22(16-20)29-24(28-21)9-11-25(32)30-14-13-23-19(17-30)6-10-26(33)31(23)15-12-18-4-2-1-3-5-18/h7-8,16,18-19,23H,1-6,9-15,17H2,(H,28,29)/t19-,23+/m1/s1
• InChIKey: HWGFBLGRSBTRDJ-XXBNENTESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2-cyclohexylethyl)-6-[3-(5-fluoro-1H-1,3-benzodiazol-2-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(2-cyclohexylethyl)-6-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7595255
• LogD (pH = 7.4): 2.992628
• Log P: 2.9967065
• 摩尔折射率: 124.9199 cm^3
• 极化性: 49.516083 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: 3.26
• LOG S: -5.42
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6