9-[(2S)-2-hydroxy-2-phenylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 317963
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCc2nc[nH]c2)CC1)[C@H](c1ccccc1)O
• Canonical SMILES: O=C([C@H](c1ccccc1)O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C22H28N4O3/c27-19-6-8-22(15-26(19)11-7-18-14-23-16-24-18)9-12-25(13-10-22)21(29)20(28)17-4-2-1-3-5-17/h1-5,14,16,20,28H,6-13,15H2,(H,23,24)/t20-/m0/s1
• InChIKey: WQYPIZSSDHUGRX-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2S)-2-hydroxy-2-phenylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(2S)-2-hydroxy-2-phenylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2S)-2-hydroxy-2-phenylacetyl]-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 12.363916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.44374445
• LogD (pH = 7.4): 0.2932666
• Log P: 0.34527624
• 摩尔折射率: 109.2261 cm^3
• 极化性: 42.262577 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.8
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5