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

• ChemBase编号: 477105
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCN2OCCC2)CC2(CN(CCc3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CCc1ccccc1)CCN1CCCO1
• InChI: InChI=1S/C22H33N3O2/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/h1-3,6-7H,4-5,8-19H2
• InChIKey: CIPIRYDZEUCYIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,2-oxazolidin-2-yl)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• IUPAC传统名: 3-(1,2-oxazolidin-2-yl)-1-[7-(2-phenylethyl)-2,7-diazaspiro[4.5]decan-2-yl]propan-1-one
• 别名: 2-[3-(2-isoxazolidinyl)propanoyl]-7-(2-phenylethyl)-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): -1.6943399
• LogD (pH = 7.4): -0.22520496
• Log P: 1.6079915
• 摩尔折射率: 108.3855 cm^3
• 极化性: 42.486717 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: 2.86
• LOG S: -1.32
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 6