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

• ChemBase编号: 676747
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H27N5O2/c1-3-24-7-6-16(8-19(24)26)20(27)25-10-15-4-5-17(25)11-23(9-15)12-18-14(2)21-13-22-18/h6-8,13,15,17H,3-5,9-12H2,1-2H3,(H,21,22)/t15-,17+/m0/s1
• InChIKey: UAAQTAYVNJLKKM-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055654
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7046487
• LogD (pH = 7.4): -0.8732535
• Log P: -0.25261056
• 摩尔折射率: 105.2133 cm^3
• 极化性: 39.65478 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.92
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4