(4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-fluoro-5-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase编号: 727543
• 分子式: C21H29FN2O2
• 平均质量: 360.4655632
• 单一同位素质量: 360.2213064
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(cc(c1)C)F)O
• Canonical SMILES: Cc1cc(CN2CC[C@@]3([C@H](C2)CN(CC3)C(=O)C2CCC2)O)cc(c1)F
• InChI: InChI=1S/C21H29FN2O2/c1-15-9-16(11-19(22)10-15)12-23-7-5-21(26)6-8-24(14-18(21)13-23)20(25)17-3-2-4-17/h9-11,17-18,26H,2-8,12-14H2,1H3/t18-,21-/m1/s1
• InChIKey: MCGRUOHEIYKJMM-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-fluoro-5-methylphenyl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC传统名: (4aR,8aR)-2-cyclobutanecarbonyl-7-[(3-fluoro-5-methylphenyl)methyl]-hexahydro-1H-2,7-naphthyridin-4a-ol
• 别名: (4aR*,8aR*)-2-(cyclobutylcarbonyl)-7-(3-fluoro-5-methylbenzyl)octahydro-2,7-naphthyridin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.388577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3615486
• LogD (pH = 7.4): 1.4082669
• Log P: 2.164759
• 摩尔折射率: 100.3511 cm^3
• 极化性: 38.700535 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.58
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3