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

• ChemBase编号: 362282
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: N1([C@H]2[C@H](CN(c3ncc(C#N)cc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccn1
• InChI: InChI=1S/C21H23N5O/c22-13-16-4-6-20(24-14-16)25-11-9-19-17(15-25)5-7-21(27)26(19)12-8-18-3-1-2-10-23-18/h1-4,6,10,14,17,19H,5,7-9,11-12,15H2/t17-,19+/m0/s1
• InChIKey: VETXWIJRZBLMGN-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6202867
• LogD (pH = 7.4): 1.6641313
• Log P: 1.6647216
• 摩尔折射率: 103.3601 cm^3
• 极化性: 39.262367 Å^3
• 极化表面积: 73.12 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: 1.79
• LOG S: -2.33
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 4