7-cyclohexyl-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 473728
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: C12(C(=O)N(C3CCCCC3)CCC2)CN(C(=O)N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-21-12-14-22(15-13-21)19(26)23-11-9-20(16-23)8-5-10-24(18(20)25)17-6-3-2-4-7-17/h17H,2-16H2,1H3
• InChIKey: XOFIDZGYTAASLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclohexyl-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-cyclohexyl-2-(4-methylpiperazine-1-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-cyclohexyl-2-[(4-methylpiperazin-1-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28233886
• LogD (pH = 7.4): 1.0103902
• Log P: 1.1291696
• 摩尔折射率: 102.4066 cm^3
• 极化性: 39.7376 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.73
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 1