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

• ChemBase编号: 386137
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)C
• InChI: InChI=1S/C24H31N3O/c1-18(2)13-19-6-8-20(9-7-19)14-26-15-21-10-11-22(26)17-27(16-21)24(28)23-5-3-4-12-25-23/h3-9,12,18,21-22H,10-11,13-17H2,1-2H3/t21-,22-/m1/s1
• InChIKey: DDUXDHYINNRQIP-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[4-(2-methylpropyl)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-{[4-(2-methylpropyl)phenyl]methyl}-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(4-isobutylbenzyl)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6205537
• LogD (pH = 7.4): 3.3946424
• Log P: 4.270673
• 摩尔折射率: 113.6768 cm^3
• 极化性: 43.967392 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.62
• LOG S: -5.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5