2-(cyclopropylmethyl)-9-[(2S)-2-hydroxy-2-phenylacetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827591
• 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](c1ccccc1)O)CC2)CC1CC1
• Canonical SMILES: O=C([C@H](c1ccccc1)O)N1CCC2(CC1)CCC(=O)N(C2)CC1CC1
• InChI: InChI=1S/C21H28N2O3/c24-18-8-9-21(15-23(18)14-16-6-7-16)10-12-22(13-11-21)20(26)19(25)17-4-2-1-3-5-17/h1-5,16,19,25H,6-15H2/t19-/m0/s1
• InChIKey: RWVALGCMEHNNOB-IBGZPJMESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2013652
• LogD (pH = 7.4): 1.2013619
• Log P: 1.2013658
• 摩尔折射率: 99.4235 cm^3
• 极化性: 38.799706 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: 1.92
• LOG S: -3.44
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4