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

• ChemBase编号: 672522
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1(CC1)C)CC2)CCCN(CC(C)C)C
• Canonical SMILES: CC(CN(CCCN1CC2(OC1=O)CCN(CC2)C(=O)C1(C)CC1)C)C
• InChI: InChI=1S/C20H35N3O3/c1-16(2)14-21(4)10-5-11-23-15-20(26-18(23)25)8-12-22(13-9-20)17(24)19(3)6-7-19/h16H,5-15H2,1-4H3
• InChIKey: PRVKHGPARFNIAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-{3-[methyl(2-methylpropyl)amino]propyl}-8-(1-methylcyclopropanecarbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-{3-[isobutyl(methyl)amino]propyl}-8-[(1-methylcyclopropyl)carbonyl]-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): -1.7629362
• LogD (pH = 7.4): -0.8899692
• Log P: 1.7010171
• 摩尔折射率: 102.0547 cm^3
• 极化性: 40.024403 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: 2.66
• LOG S: -4.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7