(2R,3R)-3-amino-1'-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 631315
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1nc2c(n1C)ncc(C(=O)N1CCC3(c4c([C@H]([C@@H]3O)N)cccc4)CC1)c2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1cnc3c(c1)nnn3C)cccc2
• InChI: InChI=1S/C20H22N6O2/c1-25-18-15(23-24-25)10-12(11-22-18)19(28)26-8-6-20(7-9-26)14-5-3-2-4-13(14)16(21)17(20)27/h2-5,10-11,16-17,27H,6-9,21H2,1H3/t16-,17+/m1/s1
• InChIKey: XIWRLTALKZGXSZ-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-{3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-{3-methyl-[1,2,3]triazolo[4,5-b]pyridine-6-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[(3-methyl-3H-[1,2,3]triazolo[4,5-b]pyridin-6-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6945422
• LogD (pH = 7.4): -1.4628745
• Log P: 0.23698309
• 摩尔折射率: 114.8218 cm^3
• 极化性: 39.990097 Å^3
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -3.01
• 极化表面积: 110.16 Å^2
• 可自由旋转的化学键: 1