3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 793380
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C23H29N3O2/c1-16-11-17(2)24(3)22(27)21(16)23(28)26-14-19-9-10-20(26)15-25(13-19)12-18-7-5-4-6-8-18/h4-8,11,19-20H,9-10,12-15H2,1-3H3/t19-,20+/m0/s1
• InChIKey: HGASBUXSXFCTFP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4,6-trimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,4,6-trimethylpyridin-2-one
• 别名: 3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1,4,6-trimethylpyridin-2(1H)-one

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0280474
• LogD (pH = 7.4): 0.6494639
• Log P: 2.0553033
• 摩尔折射率: 113.2171 cm^3
• 极化性: 42.909714 Å^3
• 极化表面积: 43.86 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.88
• 极化表面积: 45.55 Å^2