2-cyclopropyl-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 336963
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CN1CCN(CC1)CC)CCC2)C1CC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC2(C1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C20H34N4O2/c1-2-21-10-12-22(13-11-21)14-19(26)23-9-3-7-20(15-23)8-6-18(25)24(16-20)17-4-5-17/h17H,2-16H2,1H3
• InChIKey: GRZAOCJCGKCXQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-8-[2-(4-ethylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-8-[(4-ethylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3473413
• LogD (pH = 7.4): -0.59804267
• Log P: 0.018505165
• 摩尔折射率: 102.7063 cm^3
• 极化性: 40.123806 Å^3
• 极化表面积: 47.1 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: 0.61
• LOG S: -2.36
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4