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

• ChemBase编号: 472150
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1cc(C)n(c(=O)c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C20H25N5O2/c1-13-8-14(2)23(3)19(26)18(13)20(27)25-11-15-4-5-16(25)12-24(10-15)17-9-21-6-7-22-17/h6-9,15-16H,4-5,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: VOOQIDADPUFLCX-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1,4,6-trimethyl-3-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• 别名: 1,4,6-trimethyl-3-{[(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): 0.38095188
• LogD (pH = 7.4): 0.38106176
• Log P: 0.38106316
• 摩尔折射率: 105.1027 cm^3
• 极化性: 38.903835 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.42
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2