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

• ChemBase编号: 755023
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(=O)[nH]1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C21H28N4O3/c1-12-7-13(2)22-20(26)19(12)21(27)25-9-16-5-6-17(25)10-24(8-16)11-18-14(3)23-28-15(18)4/h7,16-17H,5-6,8-11H2,1-4H3,(H,22,26)/t16-,17+/m0/s1
• InChIKey: AQKVQQCICNFDJE-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0226746
• LogD (pH = 7.4): -0.25132582
• Log P: 0.5271042
• 摩尔折射率: 109.5036 cm^3
• 极化性: 40.595146 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.58
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3