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

• ChemBase编号: 741131
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(nnc(c1)c1cc(F)ccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Fc1cccc(c1)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H21FN4O/c22-15-5-3-4-14(12-15)18-13-26(25-24-18)19-16-6-1-2-7-17(16)21(20(19)27)8-10-23-11-9-21/h1-7,12-13,19-20,23,27H,8-11H2/t19-,20+/m1/s1
• InChIKey: JQPJNDNVALLSAP-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-[4-(3-fluorophenyl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(3-fluorophenyl)-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: 13.765911
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2048662
• LogD (pH = 7.4): 0.72827053
• Log P: 2.9928308
• 摩尔折射率: 111.9538 cm^3
• 极化性: 39.869392 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: 2.5
• LOG S: -2.98
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2