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

• ChemBase编号: 599322
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1)C
• Canonical SMILES: Cc1c[nH]c(c(c1=O)C)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H31N3O/c1-14-8-21-19(15(2)20(14)24)13-22-9-17-6-7-18(12-22)23(11-17)10-16-4-3-5-16/h8,16-18H,3-7,9-13H2,1-2H3,(H,21,24)/t17-,18+/m0/s1
• InChIKey: SPUMNCVJCSYGNQ-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9012895
• LogD (pH = 7.4): 0.39992148
• Log P: 2.5711136
• 摩尔折射率: 99.8347 cm^3
• 极化性: 38.438404 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: 2.65
• LOG S: -2.86
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4