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

• ChemBase编号: 451242
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CC1
• InChI: InChI=1S/C23H33N3O3/c1-22(9-10-22)20(27)25-14-11-23(12-15-25)18-26(21(28)29-23)17-16-24(2)13-8-19-6-4-3-5-7-19/h3-7H,8-18H2,1-2H3
• InChIKey: JKMCLPDXFSWKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{2-[methyl(2-phenylethyl)amino]ethyl}-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(1-methylcyclopropyl)carbonyl]-3-{2-[methyl(2-phenylethyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46140474
• LogD (pH = 7.4): 1.2906793
• Log P: 2.4098885
• 摩尔折射率: 112.8127 cm^3
• 极化性: 44.00933 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.76
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7