(1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 598377
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4nccnc4)C[C@@H](C2)CC3)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C19H22N6O2/c26-18(17-8-20-5-6-21-17)24-9-12-1-4-14(11-24)25(10-12)19(27)16-7-15(22-23-16)13-2-3-13/h5-8,12-14H,1-4,9-11H2,(H,22,23)/t12-,14+/m0/s1
• InChIKey: YEBNRPZJTHYAHB-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.682174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.14474736
• LogD (pH = 7.4): -0.14683789
• Log P: -0.14463027
• 摩尔折射率: 98.6128 cm^3
• 极化性: 36.835743 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -1.37
• LOG S: -2.01
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3