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

• ChemBase编号: 714573
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)c1cnncc1)CC2
• Canonical SMILES: O=C(c1ccnnc1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1
• InChI: InChI=1S/C21H21N5O2/c27-19-18(26-12-9-22-14-26)16-3-1-2-4-17(16)21(19)6-10-25(11-7-21)20(28)15-5-8-23-24-13-15/h1-5,8-9,12-14,18-19,27H,6-7,10-11H2/t18-,19+/m1/s1
• InChIKey: LWYXWNANMAZHDR-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.84385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.37980655
• LogD (pH = 7.4): 0.08439199
• Log P: 0.14194939
• 摩尔折射率: 105.5071 cm^3
• 极化性: 39.36185 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.4
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2