1-[(1R,5R)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 717656
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-16(25)22-12-19-7-8-20(15-22)23(13-19)11-17-3-5-18(6-4-17)14-24-10-2-9-21-24/h2-6,9-10,19-20H,7-8,11-15H2,1H3/t19-,20+/m0/s1
• InChIKey: FSVDTCLDIYFOIO-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1R*,5R*)-3-acetyl-6-[4-(1H-pyrazol-1-ylmethyl)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): -1.2032301
• LogD (pH = 7.4): 0.5391805
• Log P: 1.7110758
• 摩尔折射率: 110.2594 cm^3
• 极化性: 38.180122 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4