(4aR,8aS)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 452983
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(c(cc3)OC)C)C)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-17-18(2)23(29-3)8-6-20(17)15-26-12-10-22-21(16-26)7-9-24(28)27(22)14-19-5-4-11-25-13-19/h4-6,8,11,13,21-22H,7,9-10,12,14-16H2,1-3H3/t21-,22+/m1/s1
• InChIKey: AUGUMXSMJRVRCB-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-methoxy-2,3-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxy-2,3-dimethylbenzyl)-1-(3-pyridinylmethyl)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): -0.47747776
• LogD (pH = 7.4): 1.1531682
• Log P: 2.81588
• 摩尔折射率: 115.9644 cm^3
• 极化性: 44.76205 Å^3
• 极化表面积: 45.67 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: 2.66
• LOG S: -1.31
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4