(1S,6R)-3-methyl-9-(1,8-naphthyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 358905
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)c2nc3ncccc3cc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1ccc2c(n1)nccc2
• InChI: InChI=1S/C17H18N4O2/c1-20-10-13-6-5-12(9-15(20)22)21(13)17(23)14-7-4-11-3-2-8-18-16(11)19-14/h2-4,7-8,12-13H,5-6,9-10H2,1H3/t12-,13+/m1/s1
• InChIKey: PHVARYTWIRHDRH-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-(1,8-naphthyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-(1,8-naphthyridine-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-(1,8-naphthyridin-2-ylcarbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63128537
• LogD (pH = 7.4): 0.6312876
• Log P: 0.6312876
• 摩尔折射率: 85.207 cm^3
• 极化性: 32.7075 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.74
• LOG S: -2.14
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1