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

• ChemBase编号: 688886
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: C(=O)(c1c(nc2c(c1)cccn2)C)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C17H18N4O2/c1-10-14(7-11-3-2-6-18-16(11)20-10)17(23)21-12-4-5-13(21)9-19-15(22)8-12/h2-3,6-7,12-13H,4-5,8-9H2,1H3,(H,19,22)/t12-,13+/m1/s1
• InChIKey: NXLRRHOUPRRGDQ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9899435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15312797
• LogD (pH = 7.4): 0.15313122
• Log P: 0.15313135
• 摩尔折射率: 85.2738 cm^3
• 极化性: 32.626972 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 0.18
• LOG S: -2.93
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 1