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

• ChemBase编号: 480323
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: n1(nnc(c1)c1ccc(cc1)Cl)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: Clc1ccc(cc1)c1nnn(c1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H21ClN4O/c22-15-7-5-14(6-8-15)18-13-26(25-24-18)19-16-3-1-2-4-17(16)21(20(19)27)9-11-23-12-10-21/h1-8,13,19-20,23,27H,9-12H2/t19-,20+/m1/s1
• InChIKey: JXLFPXWTRLJNNZ-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-[4-(4-chlorophenyl)-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-chlorophenyl)-1,2,3-triazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-[4-(4-chlorophenyl)-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: 13.766056
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2564762
• LogD (pH = 7.4): 1.18961
• Log P: 3.4541736
• 摩尔折射率: 116.5422 cm^3
• 极化性: 42.086147 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: 3.05
• LOG S: -3.57
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2