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

• ChemBase编号: 701515
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccccc2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H25N3O2/c1-22-14-18(8-10-20(22)25)21(26)24-13-17-7-9-19(24)15-23(12-17)11-16-5-3-2-4-6-16/h2-6,8,10,14,17,19H,7,9,11-13,15H2,1H3/t17-,19+/m0/s1
• InChIKey: BFKOGLIUCHJMDU-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6256715
• LogD (pH = 7.4): 0.051839955
• Log P: 1.4576802
• 摩尔折射率: 103.0409 cm^3
• 极化性: 39.223934 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 1.06
• LOG S: -2.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3