(4aS,8aR)-6-[2-(pyridin-3-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 352052
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1([C@H]2[C@H](CN(C(=O)Cc3cnccc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O2S/c25-20-6-5-17-15-23(21(26)13-16-3-1-9-22-14-16)10-8-19(17)24(20)11-7-18-4-2-12-27-18/h1-4,9,12,14,17,19H,5-8,10-11,13,15H2/t17-,19+/m0/s1
• InChIKey: XQNVRLRRWSTELJ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[2-(pyridin-3-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[2-(pyridin-3-yl)acetyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(pyridin-3-ylacetyl)-1-[2-(2-thienyl)ethyl]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): 1.4039779
• LogD (pH = 7.4): 1.4838654
• Log P: 1.4850122
• 摩尔折射率: 105.5546 cm^3
• 极化性: 40.739765 Å^3
• 极化表面积: 53.51 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: 1.91
• LOG S: -2.33
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5