(2R,3R)-3-amino-1'-[4-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 502462
• 分子式: C19H20F3N3O
• 平均质量: 363.3768096
• 单一同位素质量: 363.15584694
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)c1nccc(c1)C(F)(F)F)cccc2
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)12-5-8-24-15(11-12)25-9-6-18(7-10-25)14-4-2-1-3-13(14)16(23)17(18)26/h1-5,8,11,16-17,26H,6-7,9-10,23H2/t16-,17+/m1/s1
• InChIKey: PVCQVRAVMJRMSR-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[4-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[4-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.889177
• LogD (pH = 7.4): 0.9639368
• Log P: 2.700166
• 摩尔折射率: 93.4971 cm^3
• 极化性: 34.680862 Å^3
• 极化表面积: 62.38 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.27
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2