3-chloro-5-[(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: 683219
• 分子式: C18H24ClN3O2
• 平均质量: 349.85506
• 单一同位素质量: 349.1557047
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1c[nH]c(=O)c(c1)Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-12(2)5-6-21-9-13-3-4-15(21)11-22(10-13)18(24)14-7-16(19)17(23)20-8-14/h5,7-8,13,15H,3-4,6,9-11H2,1-2H3,(H,20,23)/t13-,15-/m1/s1
• InChIKey: LFJKYZCGWXWFJE-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(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: 3-chloro-5-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-5-{[(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

JChem

• Acid pKa: 9.315811
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3518386
• LogD (pH = 7.4): 0.39255226
• Log P: 1.2451782
• 摩尔折射率: 97.4411 cm^3
• 极化性: 36.76893 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3