(2R,3R)-3-amino-1'-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase编号: 541118
• 分子式: C20H22ClFN2O
• 平均质量: 360.8528832
• 单一同位素质量: 360.14046923
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(Cc1c(F)cccc1Cl)CC2
• Canonical SMILES: N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H22ClFN2O/c21-16-6-3-7-17(22)14(16)12-24-10-8-20(9-11-24)15-5-2-1-4-13(15)18(23)19(20)25/h1-7,18-19,25H,8-12,23H2/t18-,19+/m1/s1
• InChIKey: AGMAPVWBDHMPTO-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[(2-chloro-6-fluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(2-chloro-6-fluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.919544
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8756927
• LogD (pH = 7.4): 0.9707479
• Log P: 3.025632
• 摩尔折射率: 98.5021 cm^3
• 极化性: 38.306168 Å^3
• 极化表面积: 49.49 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: 1.96
• LOG S: -2.5
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 2