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

• ChemBase编号: 379875
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: N1([C@H]2[C@H](CN(c3c(C(C)C)cncn3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)c1ncncc1C(C)C
• InChI: InChI=1S/C21H28N4OS/c1-15(2)18-12-22-14-23-21(18)24-9-8-19-16(13-24)5-6-20(26)25(19)10-7-17-4-3-11-27-17/h3-4,11-12,14-16,19H,5-10,13H2,1-2H3/t16-,19+/m0/s1
• InChIKey: RRBIECPOCGNETK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-[5-(propan-2-yl)pyrimidin-4-yl]-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(5-isopropylpyrimidin-4-yl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(5-isopropylpyrimidin-4-yl)-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): 3.3194025
• LogD (pH = 7.4): 3.4466157
• Log P: 3.448527
• 摩尔折射率: 110.3855 cm^3
• 极化性: 41.53678 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: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5