(4aS,8aR)-6-[(2-methylpyrimidin-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 535663
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)Cc1cnc(nc1)C
• InChI: InChI=1S/C20H26N4OS/c1-15-21-11-16(12-22-15)13-23-8-7-19-17(14-23)4-5-20(25)24(19)9-6-18-3-2-10-26-18/h2-3,10-12,17,19H,4-9,13-14H2,1H3/t17-,19+/m0/s1
• InChIKey: VWSIIBCSCDMPCM-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[(2-methylpyrimidin-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-[(2-methylpyrimidin-5-yl)methyl]-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-[(2-methylpyrimidin-5-yl)methyl]-1-[2-(2-thienyl)ethyl]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): -0.44714743
• LogD (pH = 7.4): 1.3211004
• Log P: 1.9850007
• 摩尔折射率: 104.6197 cm^3
• 极化性: 40.08211 Å^3
• 极化表面积: 49.33 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: 1.45
• LOG S: -3.14
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5