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

• ChemBase编号: 494097
• 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](n3c(ncc3)C)c3c1cccc3)O)CCN(c1nnc(cc1)C)CC2
• Canonical SMILES: Cc1ccc(nn1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1C
• InChI: InChI=1S/C22H25N5O/c1-15-7-8-19(25-24-15)26-12-9-22(10-13-26)18-6-4-3-5-17(18)20(21(22)28)27-14-11-23-16(27)2/h3-8,11,14,20-21,28H,9-10,12-13H2,1-2H3/t20-,21+/m1/s1
• InChIKey: IGOQMOOJABTMKE-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7659096
• LogD (pH = 7.4): 1.5873194
• Log P: 1.8008932
• 摩尔折射率: 110.4096 cm^3
• 极化性: 41.10151 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: 1.67
• LOG S: -3.36
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2