4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 681618
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(C(=O)CCC(=O)N(C)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CN(C(=O)CCC(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1)C
• InChI: InChI=1S/C22H39N3O2/c1-23(2)20(26)9-10-21(27)25-16-13-22(18-25)12-6-14-24(17-22)15-11-19-7-4-3-5-8-19/h19H,3-18H2,1-2H3
• InChIKey: SAFBYYCHYFLWLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-N,N-dimethyl-4-oxobutanamide
• 别名: 4-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5237441
• LogD (pH = 7.4): -0.44060212
• Log P: 1.9110166
• 摩尔折射率: 109.9728 cm^3
• 极化性: 43.0048 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -2.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6