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

• ChemBase编号: 825190
• 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(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H23N5O2/c1-2-22-8-5-15(9-18(22)25)19(26)24-12-14-3-4-16(24)13-23(11-14)17-10-20-6-7-21-17/h5-10,14,16H,2-4,11-13H2,1H3/t14-,16+/m0/s1
• InChIKey: IBAFMAPLPWLVFW-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1S,5R)-3-(pyrazin-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-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• 别名: 1-ethyl-4-{[(1S*,5R*)-3-(2-pyrazinyl)-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): 0.14013684
• LogD (pH = 7.4): 0.14024653
• Log P: 0.14024793
• 摩尔折射率: 99.6751 cm^3
• 极化性: 37.066998 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: -0.02
• LOG S: -3.07
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3