(2R,3R)-1'-benzoyl-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 656922
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1
• InChI: InChI=1S/C23H23N3O2/c27-21-20(26-15-12-24-16-26)18-8-4-5-9-19(18)23(21)10-13-25(14-11-23)22(28)17-6-2-1-3-7-17/h1-9,12,15-16,20-21,27H,10-11,13-14H2/t20-,21+/m1/s1
• InChIKey: PBVQNODHTZEWMA-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-benzoyl-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-benzoyl-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-benzoyl-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.84385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8176423
• LogD (pH = 7.4): 2.2818344
• Log P: 2.3393917
• 摩尔折射率: 107.8007 cm^3
• 极化性: 41.127777 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.99
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2