2-methyl-8-[(3-phenyloxolan-3-yl)methyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 401728
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: C1(CN2CCC3(CN(CC3)C)CC2)(c2ccccc2)COCC1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)CC1(COCC1)c1ccccc1
• InChI: InChI=1S/C20H30N2O/c1-21-11-7-19(15-21)8-12-22(13-9-19)16-20(10-14-23-17-20)18-5-3-2-4-6-18/h2-6H,7-17H2,1H3
• InChIKey: XWFCJVWEDMVNIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(3-phenyloxolan-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-[(3-phenyloxolan-3-yl)methyl]-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[(3-phenyltetrahydrofuran-3-yl)methyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.4998827
• LogD (pH = 7.4): -2.138079
• Log P: 2.2269747
• 摩尔折射率: 95.9553 cm^3
• 极化性: 37.616634 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.97
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3