(4aR,8aS)-6-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 517920
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(ccc(c3)C)C)CC2)CCC1=O)CCOC
• Canonical SMILES: COCCN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cc(C)ccc1C
• InChI: InChI=1S/C20H30N2O2/c1-15-4-5-16(2)18(12-15)14-21-9-8-19-17(13-21)6-7-20(23)22(19)10-11-24-3/h4-5,12,17,19H,6-11,13-14H2,1-3H3/t17-,19+/m1/s1
• InChIKey: QXOXENPHQJQVOZ-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(2,5-dimethylphenyl)methyl]-1-(2-methoxyethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(2,5-dimethylbenzyl)-1-(2-methoxyethyl)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): -0.938277
• LogD (pH = 7.4): 0.42032185
• Log P: 2.4197752
• 摩尔折射率: 98.089 cm^3
• 极化性: 37.924603 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.03
• LOG S: -0.83
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4