(4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 768285
• 分子式: C23H25FN2O3
• 平均质量: 396.4546032
• 单一同位素质量: 396.18492089
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(F)cccc3)CC2)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1ccc3c(c1)OCO3)CCN(C2)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN2O3/c24-19-4-2-1-3-17(19)13-25-10-9-20-18(14-25)6-8-23(27)26(20)12-16-5-7-21-22(11-16)29-15-28-21/h1-5,7,11,18,20H,6,8-10,12-15H2/t18-,20+/m1/s1
• InChIKey: MLBHFDPZDKUCAA-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-fluorophenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(2-fluorophenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorobenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27011392
• LogD (pH = 7.4): 2.0440664
• Log P: 2.9303164
• 摩尔折射率: 107.559 cm^3
• 极化性: 41.73711 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -1.33
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4