1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 373739
• 分子式: C24H44N4O
• 平均质量: 404.63236
• 单一同位素质量: 404.35151205
• SMILES: N1(C(=O)CCN2CCN(CC2)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CN1CCN(CC1)CCC(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1
• InChI: InChI=1S/C24H44N4O/c1-25-16-18-26(19-17-25)14-9-23(29)28-15-11-24(21-28)10-5-12-27(20-24)13-8-22-6-3-2-4-7-22/h22H,2-21H2,1H3
• InChIKey: QJJIOAMLTLQHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 7-(2-cyclohexylethyl)-2-[3-(4-methyl-1-piperazinyl)propanoyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.9584913
• LogD (pH = 7.4): -1.1396117
• Log P: 2.421375
• 摩尔折射率: 121.6424 cm^3
• 极化性: 47.817 Å^3
• 极化表面积: 30.03 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -0.97
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 6