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

• ChemBase编号: 861591
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(C(=O)CCN2OCCC2)CC2(CN(CCC3CCCCC3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCC1CCCCC1)CCN1CCCO1
• InChI: InChI=1S/C22H39N3O2/c26-21(9-15-25-13-5-17-27-25)24-16-11-22(19-24)10-4-12-23(18-22)14-8-20-6-2-1-3-7-20/h20H,1-19H2
• InChIKey: ZXWDXIBGVASTCN-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]-3-(1,2-oxazolidin-2-yl)propan-1-one
• IUPAC传统名: 1-[7-(2-cyclohexylethyl)-2,7-diazaspiro[4.5]decan-2-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
• 别名: 7-(2-cyclohexylethyl)-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): -1.359171
• LogD (pH = 7.4): -0.27586544
• Log P: 2.0757554
• 摩尔折射率: 109.4409 cm^3
• 极化性: 43.287174 Å^3
• 极化表面积: 36.02 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: 3.94
• LOG S: -1.65
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6