3-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 737002
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-15-10-16(2)23-21(26)20(15)22(27)25-13-18-8-9-19(14-25)24(12-18)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3,(H,23,26)/t18-,19-/m1/s1
• InChIKey: OZTDHQOOOWYRGK-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.035488
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1128864
• LogD (pH = 7.4): 0.62103957
• Log P: 1.8316274
• 摩尔折射率: 108.3204 cm^3
• 极化性: 41.066654 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.48
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3