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

• ChemBase编号: 690378
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: O1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C23H32N4O/c1-10-24-27(11-1)17-20-4-2-19(3-5-20)14-25-15-21-6-7-23(25)18-26(16-21)22-8-12-28-13-9-22/h1-5,10-11,21-23H,6-9,12-18H2/t21-,23-/m1/s1
• InChIKey: HZZSWFZBOCDWBC-FYYLOGMGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-1-ylmethyl)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): -0.988637
• LogD (pH = 7.4): 1.0684559
• Log P: 2.4453676
• 摩尔折射率: 124.4637 cm^3
• 极化性: 43.996593 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -3.96
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5