(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(3-methylpyrazin-2-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase编号: 850995
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2[C@H](CN(c3nccnc3C)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1nccnc1C
• InChI: InChI=1S/C19H26N6O/c1-15-19(22-7-6-21-15)24-11-5-17-16(13-24)3-4-18(26)25(17)10-2-9-23-12-8-20-14-23/h6-8,12,14,16-17H,2-5,9-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: VKIXQWHQSYGLEL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(3-methylpyrazin-2-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC传统名: (4aS,8aR)-1-[3-(imidazol-1-yl)propyl]-6-(3-methylpyrazin-2-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• 别名: (4aS*,8aR*)-1-[3-(1H-imidazol-1-yl)propyl]-6-(3-methylpyrazin-2-yl)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): -0.6690969
• LogD (pH = 7.4): -0.20474306
• Log P: -0.13607553
• 摩尔折射率: 100.2461 cm^3
• 极化性: 37.86883 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.52
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5