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

• ChemBase编号: 441756
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3nccnc3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1cccs1)CCN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C19H22N4O2S/c24-18-4-3-14-13-22(19(25)16-12-20-7-8-21-16)9-6-17(14)23(18)10-5-15-2-1-11-26-15/h1-2,7-8,11-12,14,17H,3-6,9-10,13H2/t14-,17+/m0/s1
• InChIKey: SCLJFLIFMQHILZ-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-6-(pyrazine-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-6-(pyrazine-2-carbonyl)-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-(pyrazin-2-ylcarbonyl)-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): 0.6730242
• LogD (pH = 7.4): 0.6730247
• Log P: 0.6730247
• 摩尔折射率: 98.9743 cm^3
• 极化性: 37.830933 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.62
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4