(1R,5R)-6-{[4-(propan-2-yl)phenyl]methyl}-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 542631
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)C(C)C
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H28N4O/c1-16(2)19-6-3-17(4-7-19)12-25-13-18-5-8-20(25)15-26(14-18)22(27)21-11-23-9-10-24-21/h3-4,6-7,9-11,16,18,20H,5,8,12-15H2,1-2H3/t18-,20-/m1/s1
• InChIKey: VQFFMWTWRQAVHA-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(propan-2-yl)phenyl]methyl}-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(4-isopropylphenyl)methyl]-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-isopropylbenzyl)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.051362805
• LogD (pH = 7.4): 1.8232144
• Log P: 2.6084318
• 摩尔折射率: 106.9189 cm^3
• 极化性: 41.21747 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.91
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4