9-cyclopropanecarbonyl-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 763276
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1(C(=O)C(CC2(C1)CCN(C(=O)C1CC1)CC2)c1ccccc1)C1CC1
• Canonical SMILES: O=C1C(CC2(CN1C1CC1)CCN(CC2)C(=O)C1CC1)c1ccccc1
• InChI: InChI=1S/C22H28N2O2/c25-20(17-6-7-17)23-12-10-22(11-13-23)14-19(16-4-2-1-3-5-16)21(26)24(15-22)18-8-9-18/h1-5,17-19H,6-15H2
• InChIKey: WTYRZWYJHOMBEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-cyclopropanecarbonyl-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-cyclopropanecarbonyl-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-(cyclopropylcarbonyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2237577
• LogD (pH = 7.4): 2.2237582
• Log P: 2.2237582
• 摩尔折射率: 100.7013 cm^3
• 极化性: 39.29203 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3