3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 319891
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CCOC1)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCN1CC2(OC1=O)CCN(CC2)C1COCC1
• InChI: InChI=1S/C22H33N3O3/c1-23(11-7-19-5-3-2-4-6-19)14-15-25-18-22(28-21(25)26)9-12-24(13-10-22)20-8-16-27-17-20/h2-6,20H,7-18H2,1H3
• InChIKey: ZIFHUXTYZOKLCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(oxolan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(tetrahydrofuran-3-yl)-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): -3.8351111
• LogD (pH = 7.4): -0.31094876
• Log P: 1.74841
• 摩尔折射率: 110.2514 cm^3
• 极化性: 43.17619 Å^3
• 极化表面积: 45.25 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: 3.35
• LOG S: -3.88
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 7