3-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 521236
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2[C@H]3C[C@H](N(C3)Cc3ccccc3)C2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1C[C@@H]2C[C@H]1CN2Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-13-8-14(2)21-19(24)18(13)20(25)23-12-16-9-17(23)11-22(16)10-15-6-4-3-5-7-15/h3-8,16-17H,9-12H2,1-2H3,(H,21,24)/t16-,17-/m0/s1
• InChIKey: DFTAKQDTFCRWHC-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]hept-2-yl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.034026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8437238
• LogD (pH = 7.4): 0.83982235
• Log P: 1.2695101
• 摩尔折射率: 98.7358 cm^3
• 极化性: 37.381596 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: 0.99
• LOG S: -2.51
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3