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

• ChemBase编号: 846899
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)CCCc2ccccc2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C24H31N3O2/c1-17-13-22(23(28)25-18(17)2)24(29)27-15-20-10-11-21(27)16-26(14-20)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,13,20-21H,6,9-12,14-16H2,1-2H3,(H,25,28)/t20-,21+/m0/s1
• InChIKey: YZUIFOBDQDYQTN-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.010426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7479028
• LogD (pH = 7.4): 0.7032031
• Log P: 2.4554386
• 摩尔折射率: 117.6764 cm^3
• 极化性: 44.678726 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.55
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5