(4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 413945
• 分子式: C23H25N3OS
• 平均质量: 391.5291
• 单一同位素质量: 391.17183344
• SMILES: N1([C@@H]2[C@@H](CN(Cc3sc4c(c3)cccc4)CC2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C23H25N3OS/c27-23-8-7-19-15-25(16-20-12-18-5-1-2-6-22(18)28-20)11-9-21(19)26(23)14-17-4-3-10-24-13-17/h1-6,10,12-13,19,21H,7-9,11,14-16H2/t19-,21+/m1/s1
• InChIKey: RGWAENZILFFJEU-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aR,8aS)-6-(1-benzothiophen-2-ylmethyl)-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aR*,8aS*)-6-(1-benzothien-2-ylmethyl)-1-(3-pyridinylmethyl)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): -0.4307567
• LogD (pH = 7.4): 1.0712105
• Log P: 2.9551728
• 摩尔折射率: 112.543 cm^3
• 极化性: 44.89482 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.24
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4