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

• ChemBase编号: 590472
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1ccncc1
• InChI: InChI=1S/C20H25N3OS/c24-20-4-3-17-15-22(14-16-5-9-21-10-6-16)11-8-19(17)23(20)12-7-18-2-1-13-25-18/h1-2,5-6,9-10,13,17,19H,3-4,7-8,11-12,14-15H2/t17-,19+/m0/s1
• InChIKey: BHMJDLSRVLTURI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(pyridin-4-ylmethyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(pyridin-4-ylmethyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(pyridin-4-ylmethyl)-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): -0.7703982
• LogD (pH = 7.4): 0.9735058
• Log P: 2.148251
• 摩尔折射率: 101.1741 cm^3
• 极化性: 39.202908 Å^3
• 极化表面积: 36.44 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: 2.23
• LOG S: -2.4
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5