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

• ChemBase编号: 313993
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2ccnc2)c2c(C31CCN(CC3)Cc1cccnc1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-21-20(26-13-10-24-16-26)18-5-1-2-6-19(18)22(21)7-11-25(12-8-22)15-17-4-3-9-23-14-17/h1-6,9-10,13-14,16,20-21,27H,7-8,11-12,15H2/t20-,21+/m1/s1
• InChIKey: BSLFPOCNWAIWFR-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5232817
• LogD (pH = 7.4): 0.7066217
• Log P: 1.7651237
• 摩尔折射率: 105.3147 cm^3
• 极化性: 40.690147 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -0.48
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3