(4aS,8aR)-1-propyl-6-[4-(thiophen-2-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 575140
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCCc3sccc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCCc1cccs1
• InChI: InChI=1S/C19H28N2O2S/c1-2-11-21-17-10-12-20(14-15(17)8-9-19(21)23)18(22)7-3-5-16-6-4-13-24-16/h4,6,13,15,17H,2-3,5,7-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: ISGWGHDLARIOEL-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-propyl-6-[4-(thiophen-2-yl)butanoyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-propyl-6-[4-(thiophen-2-yl)butanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-propyl-6-[4-(2-thienyl)butanoyl]octahydro-1,6-naphthyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4580173
• LogD (pH = 7.4): 2.458018
• Log P: 2.458018
• 摩尔折射率: 96.8621 cm^3
• 极化性: 37.569485 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.19
• LOG S: -4.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6