8-[2-(oxolan-3-yl)ethyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 784191
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)CCC1COCC1)CCOc1ccccc1
• Canonical SMILES: O=C1OC2(CN1CCOc1ccccc1)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C21H30N2O4/c24-20-23(13-15-26-19-4-2-1-3-5-19)17-21(27-20)8-11-22(12-9-21)10-6-18-7-14-25-16-18/h1-5,18H,6-17H2
• InChIKey: QLKOXNJKFUKJBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(oxolan-3-yl)ethyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(oxolan-3-yl)ethyl]-3-(2-phenoxyethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-phenoxyethyl)-8-[2-(tetrahydrofuran-3-yl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4649115
• LogD (pH = 7.4): -0.07891891
• Log P: 1.8812413
• 摩尔折射率: 103.1003 cm^3
• 极化性: 40.569992 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.24
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7