2-cyclopropyl-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 432535
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](Cc1ccccc1)O)CC2)C1CC1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)N1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H28N2O3/c24-18(14-16-4-2-1-3-5-16)20(26)22-12-10-21(11-13-22)9-8-19(25)23(15-21)17-6-7-17/h1-5,17-18,24H,6-15H2/t18-/m0/s1
• InChIKey: RKTKEKBVHKQZCU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropyl-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-cyclopropyl-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-cyclopropyl-9-[(2S)-2-hydroxy-3-phenylpropanoyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 13.080728
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.175014
• LogD (pH = 7.4): 1.1750133
• Log P: 1.1750143
• 摩尔折射率: 99.4477 cm^3
• 极化性: 38.80489 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.24
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4