2-[4-(3-methylphenyl)piperazin-1-yl]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one

• ChemBase编号: 661330
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN2CCN(c3cc(ccc3)C)CC2)CC2(COCC2)CCC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C21H31N3O2/c1-18-4-2-5-19(14-18)23-11-9-22(10-12-23)15-20(25)24-8-3-6-21(16-24)7-13-26-17-21/h2,4-5,14H,3,6-13,15-17H2,1H3
• InChIKey: SXNSDXFTBNEHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-methylphenyl)piperazin-1-yl]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethan-1-one
• IUPAC传统名: 2-[4-(3-methylphenyl)piperazin-1-yl]-1-{2-oxa-7-azaspiro[4.5]decan-7-yl}ethanone
• 别名: 7-{[4-(3-methylphenyl)piperazin-1-yl]acetyl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8948598
• LogD (pH = 7.4): 1.9760973
• Log P: 2.0423858
• 摩尔折射率: 105.0841 cm^3
• 极化性: 40.255417 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3