(4aR,8aS)-6-(9H-fluoren-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 331523
• 分子式: C29H29FN2O
• 平均质量: 440.5517632
• 单一同位素质量: 440.22639178
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc3c(c4c(C3)cccc4)cc2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C29H29FN2O/c30-25-9-5-20(6-10-25)18-32-28-13-14-31(19-23(28)8-12-29(32)33)17-21-7-11-27-24(15-21)16-22-3-1-2-4-26(22)27/h1-7,9-11,15,23,28H,8,12-14,16-19H2/t23-,28+/m1/s1
• InChIKey: GOJKZKINMJMCGM-LXFBAYGMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(9H-fluoren-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(9H-fluoren-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(9H-fluoren-2-ylmethyl)-1-(4-fluorobenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 17.709312
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7940818
• LogD (pH = 7.4): 3.2983832
• Log P: 5.0728564
• 摩尔折射率: 130.6075 cm^3
• 极化性: 51.27346 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.25
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4