(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 345137
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1)Nc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-21-20(27-15-12-24-16-27)18-8-4-5-9-19(18)23(21)10-13-26(14-11-23)22(29)25-17-6-2-1-3-7-17/h1-9,12,15-16,20-21,28H,10-11,13-14H2,(H,25,29)/t20-,21+/m1/s1
• InChIKey: YDRAGDICHNWWKL-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: (2R,3R)-2-hydroxy-3-(imidazol-1-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: (2R*,3R*)-2-hydroxy-3-(1H-imidazol-1-yl)-N-phenyl-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.284365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.871167
• LogD (pH = 7.4): 2.3353586
• Log P: 2.3929162
• 摩尔折射率: 112.262 cm^3
• 极化性: 42.469868 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.3
• LOG S: -3.14
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2