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

• ChemBase编号: 612112
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C19H23N5O2/c1-2-22-9-6-15(10-17(22)25)18(26)24-12-14-4-5-16(24)13-23(11-14)19-20-7-3-8-21-19/h3,6-10,14,16H,2,4-5,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: XGUOMLVSPVUXJW-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73425484
• LogD (pH = 7.4): 0.7363837
• Log P: 0.7364109
• 摩尔折射率: 100.2857 cm^3
• 极化性: 37.070217 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.5
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3