2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol

• ChemBase编号: 508646
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2cc(c(cc2)C)O)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc(c(c1)O)C
• InChI: InChI=1S/C20H22N4O3/c1-13-2-4-15(8-18(13)25)19(26)24-11-14-3-5-16(24)12-23(10-14)20(27)17-9-21-6-7-22-17/h2,4,6-9,14,16,25H,3,5,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QEKPKVRCRUBDJA-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• IUPAC传统名: 2-methyl-5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenol
• 别名: 2-methyl-5-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.196842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9297871
• LogD (pH = 7.4): 0.92303795
• Log P: 0.9298743
• 摩尔折射率: 100.0793 cm^3
• 极化性: 37.642517 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.42
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2