(2R,3R)-3-(1H-imidazol-1-yl)-1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 442533
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(Cc1sc(nc1)C)CC2
• Canonical SMILES: Cc1ncc(s1)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C21H24N4OS/c1-15-23-12-16(27-15)13-24-9-6-21(7-10-24)18-5-3-2-4-17(18)19(20(21)26)25-11-8-22-14-25/h2-5,8,11-12,14,19-20,26H,6-7,9-10,13H2,1H3/t19-,20+/m1/s1
• InChIKey: YXEARVNCHFGGJY-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-(1H-imidazol-1-yl)-1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-(imidazol-1-yl)-1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-[(2-methyl-1,3-thiazol-5-yl)methyl]-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): -1.3587463
• LogD (pH = 7.4): 0.87368625
• Log P: 1.897093
• 摩尔折射率: 106.9048 cm^3
• 极化性: 41.120594 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: 1.46
• LOG S: -2.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 3