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

• ChemBase编号: 787169
• 分子式: C21H20F2N4O
• 平均质量: 382.4065064
• 单一同位素质量: 382.16051772
• SMILES: n1(nnc(c1)c1c(cc(cc1)F)F)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Fc1ccc(c(c1)F)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H20F2N4O/c22-13-5-6-15(17(23)11-13)18-12-27(26-25-18)19-14-3-1-2-4-16(14)21(20(19)28)7-9-24-10-8-21/h1-6,11-12,19-20,24,28H,7-10H2/t19-,20+/m1/s1
• InChIKey: GJDQXKXMLXYSST-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(2,4-difluorophenyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(2,4-difluorophenyl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(2,4-difluorophenyl)-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: 13.765117
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.062161587
• LogD (pH = 7.4): 0.87099576
• Log P: 3.1355329
• 摩尔折射率: 112.1702 cm^3
• 极化性: 39.542004 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: 2.95
• LOG S: -3.5
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2