3-cyclopropanecarbonyl-9-{[4-(prop-2-yn-1-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecane

• ChemBase编号: 330449
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: C(=O)(N1CCC2(CC1)CCN(Cc1ccc(cc1)OCC#C)CC2)C1CC1
• Canonical SMILES: C#CCOc1ccc(cc1)CN1CCC2(CC1)CCN(CC2)C(=O)C1CC1
• InChI: InChI=1S/C23H30N2O2/c1-2-17-27-21-7-3-19(4-8-21)18-24-13-9-23(10-14-24)11-15-25(16-12-23)22(26)20-5-6-20/h1,3-4,7-8,20H,5-6,9-18H2
• InChIKey: MUVLPNWIJSUCSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropanecarbonyl-9-{[4-(prop-2-yn-1-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecane
• IUPAC传统名: 3-cyclopropanecarbonyl-9-{[4-(prop-2-yn-1-yloxy)phenyl]methyl}-3,9-diazaspiro[5.5]undecane
• 别名: 3-(cyclopropylcarbonyl)-9-[4-(prop-2-yn-1-yloxy)benzyl]-3,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.34963548
• LogD (pH = 7.4): 1.3571506
• Log P: 2.672281
• 摩尔折射率: 108.0051 cm^3
• 极化性: 41.761593 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.01
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6