2-cyclopropyl-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 492059
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)C(CC2(C1)CCN(Cc1nc(on1)CC)CC2)c1ccccc1)C1CC1
• Canonical SMILES: CCc1onc(n1)CN1CCC2(CC1)CN(C1CC1)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C23H30N4O2/c1-2-21-24-20(25-29-21)15-26-12-10-23(11-13-26)14-19(17-6-4-3-5-7-17)22(28)27(16-23)18-8-9-18/h3-7,18-19H,2,8-16H2,1H3
• InChIKey: RBSNJQBBZSNYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2511015
• LogD (pH = 7.4): 3.1141436
• Log P: 3.15054
• 摩尔折射率: 112.8379 cm^3
• 极化性: 43.12199 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.41
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5