1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(dimethylamino)ethan-1-one

• ChemBase编号: 333197
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(C(=O)CN(C)C)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC2(C1)CCCN(C2)CCC1CCCCC1)C
• InChI: InChI=1S/C20H37N3O/c1-21(2)15-19(24)23-14-11-20(17-23)10-6-12-22(16-20)13-9-18-7-4-3-5-8-18/h18H,3-17H2,1-2H3
• InChIKey: HQRYFBXSWLOYNU-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]-2-(dimethylamino)ethan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-(dimethylamino)ethanone
• 别名: 2-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]dec-2-yl]-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.0878866
• LogD (pH = 7.4): -0.36783016
• Log P: 2.3372428
• 摩尔折射率: 100.8929 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -1.41
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4