5-acetyl-6-methyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 580295
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cc(C(=O)C)c([nH]c1=O)C)C
• InChI: InChI=1S/C21H29N3O3/c1-13(2)7-8-23-10-16-5-6-17(23)12-24(11-16)21(27)19-9-18(15(4)25)14(3)22-20(19)26/h7,9,16-17H,5-6,8,10-12H2,1-4H3,(H,22,26)/t16-,17-/m1/s1
• InChIKey: QYQWZSOXAVZDJU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-6-methyl-3-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• 别名: 5-acetyl-6-methyl-3-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.92
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 108.0943 cm^3
• 极化性: 40.5162 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.190723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2915884
• LogD (pH = 7.4): 0.4396209
• Log P: 0.98971844