1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one

• ChemBase编号: 629264
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(=O)CCN2OCCC2)CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC1CCCCC1)CCN1CCCO1
• InChI: InChI=1S/C21H37N3O2/c25-20(8-13-24-12-5-15-26-24)23-14-10-21(18-23)9-4-11-22(17-21)16-19-6-2-1-3-7-19/h19H,1-18H2
• InChIKey: HSWZXXFQRAWTQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 7-(cyclohexylmethyl)-2-[3-(2-isoxazolidinyl)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): -1.7586466
• LogD (pH = 7.4): -0.9223975
• Log P: 1.7091404
• 摩尔折射率: 104.7629 cm^3
• 极化性: 41.44505 Å^3
• 极化表面积: 36.02 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: 3.41
• LOG S: -1.15
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5