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

• ChemBase编号: 631137
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(Cc1cscc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)Cc1cscc1)cccc2
• InChI: InChI=1S/C21H23N3OS/c25-20-19(24-11-8-22-15-24)17-3-1-2-4-18(17)21(20)6-9-23(10-7-21)13-16-5-12-26-14-16/h1-5,8,11-12,14-15,19-20,25H,6-7,9-10,13H2/t19-,20+/m1/s1
• InChIKey: AQHPREWWRDSCSJ-UXHICEINSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.835236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75552005
• LogD (pH = 7.4): 1.4224664
• Log P: 2.763238
• 摩尔折射率: 104.5774 cm^3
• 极化性: 40.23185 Å^3
• 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.79
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3