5-acetyl-6-methyl-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 769090
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2C[C@@H]3N([C@H](CC2)CC3)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C17H23N3O3/c1-10-14(11(2)21)8-15(16(22)18-10)17(23)20-7-6-12-4-5-13(9-20)19(12)3/h8,12-13H,4-7,9H2,1-3H3,(H,18,22)/t12-,13+/m0/s1
• InChIKey: GBECRGFASNNNDE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[(1R*,6S*)-9-methyl-3,9-diazabicyclo[4.2.1]non-3-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.19355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0086954
• LogD (pH = 7.4): -1.2352271
• Log P: -0.44652066
• 摩尔折射率: 88.9015 cm^3
• 极化性: 33.408417 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.27
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2