8-[(5-methylfuran-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 351023
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(=O)N(CC(c2ccccc2)C)CC2(O1)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(o1)CN1CCC2(CC1)CN(C(=O)O2)CC(c1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-17(19-6-4-3-5-7-19)14-24-16-22(27-21(24)25)10-12-23(13-11-22)15-20-9-8-18(2)26-20/h3-9,17H,10-16H2,1-2H3
• InChIKey: SFDOTOOFCZUQIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-methylfuran-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(5-methylfuran-2-yl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-methyl-2-furyl)methyl]-3-(2-phenylpropyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5862023
• LogD (pH = 7.4): 2.359582
• Log P: 3.177793
• 摩尔折射率: 105.247 cm^3
• 极化性: 40.774452 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 4.15
• LOG S: -4.42
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5