1-{5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase编号: 739146
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(n[nH]1)C(=O)C
• Canonical SMILES: CC(=O)c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14(25)18-9-19(22-21-18)20(26)24-12-16-7-8-17(13-24)23(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: WPWPZJDZROEGSW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC传统名: 1-{5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyrazol-3-yl}ethanone
• 别名: 1-(5-{[(1R*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-1H-pyrazol-3-yl)ethanone

理论计算性质

JChem

• Acid pKa: 8.116406
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49078777
• LogD (pH = 7.4): 1.0084932
• Log P: 1.025812
• 摩尔折射率: 101.0096 cm^3
• 极化性: 38.11898 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 0.05
• LOG S: -3.12
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4