2-cyclohexanecarbonyl-7-[2-methyl-2-(morpholin-4-yl)propyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 859773
• 分子式: C23H41N3O2
• 平均质量: 391.59054
• 单一同位素质量: 391.31987757
• SMILES: N1(C(=O)C2CCCCC2)CC2(CN(CC(N3CCOCC3)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(N1CCOCC1)(C)C)C1CCCCC1
• InChI: InChI=1S/C23H41N3O2/c1-22(2,26-13-15-28-16-14-26)17-24-11-6-9-23(18-24)10-12-25(19-23)21(27)20-7-4-3-5-8-20/h20H,3-19H2,1-2H3
• InChIKey: PARHUBPCCGSPAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexanecarbonyl-7-[2-methyl-2-(morpholin-4-yl)propyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 2-cyclohexanecarbonyl-7-[2-methyl-2-(morpholin-4-yl)propyl]-2,7-diazaspiro[4.5]decane
• 别名: 2-(cyclohexylcarbonyl)-7-(2-methyl-2-morpholin-4-ylpropyl)-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): -0.8759032
• LogD (pH = 7.4): 0.30981293
• Log P: 2.575644
• 摩尔折射率: 114.3937 cm^3
• 极化性: 45.129665 Å^3
• 极化表面积: 36.02 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: 3.0
• LOG S: -4.62
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4