(2R,3R)-1'-(6-methylpyridazin-3-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 527760
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCOCC1)O)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c1-16-6-7-19(24-23-16)25-10-8-22(9-11-25)18-5-3-2-4-17(18)20(21(22)27)26-12-14-28-15-13-26/h2-7,20-21,27H,8-15H2,1H3/t20-,21+/m1/s1
• InChIKey: FYCRVRUVDMKXPG-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-1'-(6-methylpyridazin-3-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-1'-(6-methylpyridazin-3-yl)-3-(morpholin-4-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-1'-(6-methyl-3-pyridazinyl)-3-(4-morpholinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.904341
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2720646
• LogD (pH = 7.4): 1.3117099
• Log P: 1.5710456
• 摩尔折射率: 111.122 cm^3
• 极化性: 41.86569 Å^3
• 极化表面积: 61.72 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: 1.69
• LOG S: -2.41
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2