2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase编号: 492594
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H30N4O3/c25-18-12-20(6-2-1-3-7-20)16-23(18)15-19(26)22-9-5-11-27-17(13-22)14-24-10-4-8-21-24/h4,8,10,17H,1-3,5-7,9,11-16H2
• InChIKey: VRWCWEMUPWUFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2-azaspiro[4.5]decan-3-one
• 别名: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-2-azaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 19.451017
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5060916
• LogD (pH = 7.4): 0.506219
• Log P: 0.50622064
• 摩尔折射率: 112.3278 cm^3
• 极化性: 39.39886 Å^3
• 极化表面积: 67.67 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: 1.57
• LOG S: -3.27
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 4