(2R,3R)-3-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 329771
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n1(nnc(c1)c1ccc(cc1)C)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H24N4O/c1-15-6-8-16(9-7-15)19-14-26(25-24-19)20-17-4-2-3-5-18(17)22(21(20)27)10-12-23-13-11-22/h2-9,14,20-21,23,27H,10-13H2,1H3/t20-,21+/m1/s1
• InChIKey: WXZHDEULLBYCMT-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.766124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16585277
• LogD (pH = 7.4): 1.0989858
• Log P: 3.3635502
• 摩尔折射率: 116.7786 cm^3
• 极化性: 42.014374 Å^3
• 极化表面积: 62.97 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: 2
• Log P: 2.94
• LOG S: -3.33
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2