(2R,3R)-3-{4-[(benzylamino)methyl]-1H-1,2,3-triazol-1-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 791405
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: n1(nnc(c1)CNCc1ccccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)CNCc2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H27N5O/c29-22-21(19-8-4-5-9-20(19)23(22)10-12-24-13-11-23)28-16-18(26-27-28)15-25-14-17-6-2-1-3-7-17/h1-9,16,21-22,24-25,29H,10-15H2/t21-,22+/m1/s1
• InChIKey: PEPVGVXKUFZZJM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-{4-[(benzylamino)methyl]-1H-1,2,3-triazol-1-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-{4-[(benzylamino)methyl]-1,2,3-triazol-1-yl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-{4-[(benzylamino)methyl]-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: 13.76356
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.0251892
• LogD (pH = 7.4): -0.45410827
• Log P: 2.1813471
• 摩尔折射率: 124.3116 cm^3
• 极化性: 44.07109 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.92
• LOG S: -2.67
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 5