(4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-[2-(2-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 729685
• 分子式: C30H33FN2O2
• 平均质量: 472.5936232
• 单一同位素质量: 472.25260653
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2cc(OCc3ccccc3)ccc2)CCC1=O)CCc1c(F)cccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CCc1ccccc1F)CCN(C2)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C30H33FN2O2/c31-28-12-5-4-10-25(28)15-18-33-29-16-17-32(21-26(29)13-14-30(33)34)20-24-9-6-11-27(19-24)35-22-23-7-2-1-3-8-23/h1-12,19,26,29H,13-18,20-22H2/t26-,29+/m1/s1
• InChIKey: ZNOIHWDDEUEMDL-UHSQPCAPSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-[2-(2-fluorophenyl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-{[3-(benzyloxy)phenyl]methyl}-1-[2-(2-fluorophenyl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-[3-(benzyloxy)benzyl]-1-[2-(2-fluorophenyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.143736
• LogD (pH = 7.4): 3.8518043
• Log P: 5.162546
• 摩尔折射率: 137.6229 cm^3
• 极化性: 53.215614 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.82
• LOG S: -5.79
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8