(2R,3R)-1'-(4,6-dimethylpyrimidin-2-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 558296
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1nc(cc(n1)C)C)CC2
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C22H25N5O/c1-15-13-16(2)25-21(24-15)26-10-7-22(8-11-26)18-6-4-3-5-17(18)19(20(22)28)27-12-9-23-14-27/h3-6,9,12-14,19-20,28H,7-8,10-11H2,1-2H3/t19-,20+/m1/s1
• InChIKey: BJRQTNQJHONYSP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(4,6-dimethylpyrimidin-2-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(4,6-dimethylpyrimidin-2-yl)-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(4,6-dimethyl-2-pyrimidinyl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.835198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5281844
• LogD (pH = 7.4): 2.1082
• Log P: 2.1674592
• 摩尔折射率: 109.1508 cm^3
• 极化性: 41.09546 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.85
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2