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

• ChemBase编号: 641881
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(onc4C)C)C[C@@H](C2)CC3)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C20H26N4O3/c1-12-6-19(25)17(7-21-12)20(26)24-9-15-4-5-16(24)10-23(8-15)11-18-13(2)22-27-14(18)3/h6-7,15-16H,4-5,8-11H2,1-3H3,(H,21,25)/t15-,16+/m0/s1
• InChIKey: NDAKKCAFFLMGLM-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3541138
• LogD (pH = 7.4): 0.23970805
• Log P: 0.5406327
• 摩尔折射率: 104.7927 cm^3
• 极化性: 38.75924 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: -0.34
• LOG S: -2.92
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 3