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

• ChemBase编号: 835937
• 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)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-16-10-23-21(17(2)22(16)26)15-25-13-19-8-9-20(25)14-24(12-19)11-18-6-4-3-5-7-18/h3-7,10,19-20H,8-9,11-15H2,1-2H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: KMYLYNNCKAKIJA-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1576617
• LogD (pH = 7.4): 1.4988724
• Log P: 3.0704408
• 摩尔折射率: 107.9043 cm^3
• 极化性: 41.411304 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