2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 469439
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)C
• Canonical SMILES: Cc1c[nH]c(c(c1=O)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-16-10-23-21(17(2)22(16)26)15-24-11-19-8-9-20(14-24)25(13-19)12-18-6-4-3-5-7-18/h3-7,10,19-20H,8-9,11-15H2,1-2H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: MSHCCXXAFCEHQK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.8379
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.112403825
• LogD (pH = 7.4): 1.6034521
• Log P: 3.0704408
• 摩尔折射率: 107.9043 cm^3
• 极化性: 41.4113 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 2.66
• LOG S: -3.03
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4