4-(4-{[(4aR,8aS)-6-(3-fluorobenzoyl)-decahydro-1,6-naphthyridin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 583223
• 分子式: C27H31FN2O2
• 平均质量: 434.5456432
• 单一同位素质量: 434.23695646
• SMILES: N1(C(=O)c2cc(F)ccc2)C[C@@H]2[C@@H](N(Cc3ccc(C#CC(O)(C)C)cc3)CCC2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H31FN2O2/c1-27(2,32)14-12-20-8-10-21(11-9-20)18-29-15-4-6-23-19-30(16-13-25(23)29)26(31)22-5-3-7-24(28)17-22/h3,5,7-11,17,23,25,32H,4,6,13,15-16,18-19H2,1-2H3/t23-,25+/m1/s1
• InChIKey: QCLRMYPNSMHQSC-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[(4aR,8aS)-6-(3-fluorobenzoyl)-decahydro-1,6-naphthyridin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(4-{[(4aR,8aS)-6-(3-fluorobenzoyl)-octahydro-1,6-naphthyridin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• 别名: 4-(4-{[(4aR*,8aS*)-6-(3-fluorobenzoyl)octahydro-1,6-naphthyridin-1(2H)-yl]methyl}phenyl)-2-methyl-3-butyn-2-ol

理论计算性质

JChem

• Acid pKa: 13.715983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7833814
• LogD (pH = 7.4): 2.341321
• Log P: 4.0192246
• 摩尔折射率: 124.0005 cm^3
• 极化性: 47.76207 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 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: -6.29
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5