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

• ChemBase编号: 829077
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1ccc(n2nccc2)cc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C22H30N4O/c1-10-23-26(11-1)21-5-2-18(3-6-21)14-24-15-19-4-7-22(24)17-25(16-19)20-8-12-27-13-9-20/h1-3,5-6,10-11,19-20,22H,4,7-9,12-17H2/t19-,22-/m1/s1
• InChIKey: KNHXFIDSXYVWSZ-DENIHFKCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-{[4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-1-yl)benzyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.0622954
• LogD (pH = 7.4): 0.9979802
• Log P: 2.3788528
• 摩尔折射率: 109.3094 cm^3
• 极化性: 42.92342 Å^3
• 极化表面积: 33.53 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: 3.84
• LOG S: -4.14
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4