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

• ChemBase编号: 541810
• 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(c1c(C(F)(F)F)cccn1)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)14-6-3-9-24-17(14)25-10-7-18(8-11-25)13-5-2-1-4-12(13)15(23)16(18)26/h1-6,9,15-16,26H,7-8,10-11,23H2/t15-,16+/m1/s1
• InChIKey: YJGRRECPNINPED-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[3-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[3-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-[3-(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): -0.5199056
• LogD (pH = 7.4): 0.9799312
• Log P: 2.700166
• 摩尔折射率: 93.4971 cm^3
• 极化性: 34.682484 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: 3.22
• LOG S: -3.59
• 极化表面积: 62.38 Å^2
• 可自由旋转的化学键: 2