(4aS,8aR)-6-(pyrazin-2-yl)-1-[2-(pyridin-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 582648
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: N1([C@H]2[C@H](CN(c3nccnc3)CC2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)c1nccnc1
• InChI: InChI=1S/C19H23N5O/c25-19-5-4-15-14-23(18-13-20-9-10-22-18)11-7-17(15)24(19)12-6-16-3-1-2-8-21-16/h1-3,8-10,13,15,17H,4-7,11-12,14H2/t15-,17+/m0/s1
• InChIKey: SUXQWRDEDVQQTL-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5468678
• LogD (pH = 7.4): 0.59036714
• Log P: 0.590953
• 摩尔折射率: 95.4816 cm^3
• 极化性: 36.5383 Å^3
• 极化表面积: 62.22 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: 1.0
• LOG S: -1.21
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4