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

• ChemBase编号: 596433
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(Cc1sccc1)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)Cc1cccs1)cccc2)n1ccnc1C
• InChI: InChI=1S/C22H25N3OS/c1-16-23-10-13-25(16)20-18-6-2-3-7-19(18)22(21(20)26)8-11-24(12-9-22)15-17-5-4-14-27-17/h2-7,10,13-14,20-21,26H,8-9,11-12,15H2,1H3/t20-,21+/m1/s1
• InChIKey: MTROUSCZZBRCAI-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.835295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1234634
• LogD (pH = 7.4): 1.304107
• Log P: 3.0187423
• 摩尔折射率: 108.8022 cm^3
• 极化性: 41.99885 Å^3

Provided by Chembridge

• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.32