(1S,5R)-6-benzyl-3-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 782499
• 分子式: C25H30N4
• 平均质量: 386.5325
• 单一同位素质量: 386.24704698
• SMILES: N1([C@H]2CN(Cc3c(cc(n4nccc4)cc3)C)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cc1cc(ccc1CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)n1cccn1
• InChI: InChI=1S/C25H30N4/c1-20-14-24(29-13-5-12-26-29)11-9-23(20)18-27-15-22-8-10-25(19-27)28(17-22)16-21-6-3-2-4-7-21/h2-7,9,11-14,22,25H,8,10,15-19H2,1H3/t22-,25+/m0/s1
• InChIKey: YSXPVOBLZKHRDY-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-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): 1.4394641
• LogD (pH = 7.4): 3.5628984
• Log P: 4.6555614
• 摩尔折射率: 120.4877 cm^3
• 极化性: 47.01619 Å^3
• 极化表面积: 24.3 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: 3.93
• LOG S: -4.37
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5