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

• ChemBase编号: 514970
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)CC)CCC1=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H30N2O3/c1-2-18-3-5-19(6-4-18)14-26-12-11-22-21(16-26)8-10-25(28)27(22)15-20-7-9-23-24(13-20)30-17-29-23/h3-7,9,13,21-22H,2,8,10-12,14-17H2,1H3/t21-,22+/m1/s1
• InChIKey: YFWALYRLSSGXLO-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4-ethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-1-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(4-ethylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-1-(1,3-benzodioxol-5-ylmethyl)-6-(4-ethylbenzyl)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): 0.51072776
• LogD (pH = 7.4): 2.069737
• Log P: 3.7456045
• 摩尔折射率: 116.9848 cm^3
• 极化性: 45.679268 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.93
• LOG S: -2.7
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4