1-{2-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 361058
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)Cn2c(=O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)Cn1ccccc1=O
• InChI: InChI=1S/C21H25N3O2/c25-20-8-4-5-11-23(20)16-21(26)24-14-18-9-10-19(24)15-22(13-18)12-17-6-2-1-3-7-17/h1-8,11,18-19H,9-10,12-16H2/t18-,19+/m0/s1
• InChIKey: BJFMJDJOQQAMQV-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.245743
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5601248
• LogD (pH = 7.4): 0.12908192
• Log P: 1.5006096
• 摩尔折射率: 103.1263 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.19
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4