(4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 507555
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: N1([C@@H]2[C@@H](CN(C3Cc4c(C3)cccc4)CC2)CCC1=O)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)CC[C@H]3[C@@H]2CCN(C3)C2Cc3c(C2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C27H34N2O4/c1-31-24-12-18(13-25(32-2)27(24)33-3)16-29-23-10-11-28(17-21(23)8-9-26(29)30)22-14-19-6-4-5-7-20(19)15-22/h4-7,12-13,21-23H,8-11,14-17H2,1-3H3/t21-,23+/m1/s1
• InChIKey: FUSIELFBDYLIRC-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(2,3-dihydro-1H-inden-2-yl)-1-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,3-dihydro-1H-inden-2-yl)-1-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33604416
• LogD (pH = 7.4): 0.83901733
• Log P: 3.079684
• 摩尔折射率: 128.7001 cm^3
• 极化性: 49.96571 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.35
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 3