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

• ChemBase编号: 826939
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1([C@H]2[C@H](CN(CC2)c2ccncc2)CCC1=O)CCc1ncccc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccn1)CCN(C2)c1ccncc1
• InChI: InChI=1S/C20H24N4O/c25-20-5-4-16-15-23(18-6-11-21-12-7-18)13-9-19(16)24(20)14-8-17-3-1-2-10-22-17/h1-3,6-7,10-12,16,19H,4-5,8-9,13-15H2/t16-,19+/m0/s1
• InChIKey: VFYYXXFEQPGWLK-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyridin-4-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[2-(pyridin-2-yl)ethyl]-6-(pyridin-4-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-6-pyridin-4-yl-1-(2-pyridin-2-ylethyl)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): 0.18716069
• LogD (pH = 7.4): 0.3735944
• Log P: 1.2141678
• 摩尔折射率: 97.325 cm^3
• 极化性: 37.425434 Å^3
• 极化表面积: 49.33 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: 1.51
• LOG S: -1.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4