(4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 681202
• 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(Cc3cc(c(cc3C)OC)C)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccnc1
• InChI: InChI=1S/C24H31N3O2/c1-17-12-23(29-3)18(2)11-21(17)16-26-10-8-22-20(15-26)6-7-24(28)27(22)14-19-5-4-9-25-13-19/h4-5,9,11-13,20,22H,6-8,10,14-16H2,1-3H3/t20-,22+/m1/s1
• InChIKey: DQZLOWJENCAPSD-IRLDBZIGSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(4-methoxy-2,5-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): -0.47584078
• LogD (pH = 7.4): 1.1565415
• Log P: 2.81588
• 摩尔折射率: 115.9644 cm^3
• 极化性: 44.761814 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: 2.71
• LOG S: -1.6
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4