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

• ChemBase编号: 718120
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1cc(ncc1)CO)CC2
• Canonical SMILES: OCc1nccc(c1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1
• InChI: InChI=1S/C22H24N4O2/c27-14-16-13-17(5-8-24-16)25-10-6-22(7-11-25)19-4-2-1-3-18(19)20(21(22)28)26-12-9-23-15-26/h1-5,8-9,12-13,15,20-21,27-28H,6-7,10-11,14H2/t20-,21+/m1/s1
• InChIKey: RGJWLZIGCYQNBF-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690169
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7093598
• LogD (pH = 7.4): 0.33305645
• Log P: 1.2458929
• 摩尔折射率: 107.4943 cm^3
• 极化性: 40.911774 Å^3
• 极化表面积: 74.41 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: 2
• Log P: 0.96
• LOG S: -2.77
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 3