3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 598207
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1ccc(cc1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H36N4O2/c1-3-24-12-14-25(15-13-24)16-17-27-19-23(29-22(27)28)8-10-26(11-9-23)18-21-6-4-20(2)5-7-21/h4-7H,3,8-19H2,1-2H3
• InChIKey: HEYLWNQIZCFGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(4-methylphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(4-methylbenzyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5478928
• LogD (pH = 7.4): -0.06413653
• Log P: 2.2758715
• 摩尔折射率: 117.7262 cm^3
• 极化性: 45.852676 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -3.22
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 6