2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile

• ChemBase编号: 441259
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: N1([C@H]2[C@H](CN(c3c(C#N)cccn3)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: N#Cc1cccnc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1
• InChI: InChI=1S/C20H22N4OS/c21-13-15-3-1-9-22-20(15)23-10-8-18-16(14-23)5-6-19(25)24(18)11-7-17-4-2-12-26-17/h1-4,9,12,16,18H,5-8,10-11,14H2/t16-,18+/m0/s1
• InChIKey: ZSHXKMNDTFZJLI-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile
• 别名: 2-[(4aS*,8aR*)-2-oxo-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-6(2H)-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7645292
• LogD (pH = 7.4): 2.7654402
• Log P: 2.765452
• 摩尔折射率: 103.0951 cm^3
• 极化性: 38.822033 Å^3
• 极化表面积: 60.23 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.46
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 4