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

• ChemBase编号: 860035
• 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(Cc1cc(c(cc1)F)Cl)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)Cc1ccc(c(c1)Cl)F)cccc2
• InChI: InChI=1S/C20H22ClFN2O/c21-16-11-13(5-6-17(16)22)12-24-9-7-20(8-10-24)15-4-2-1-3-14(15)18(23)19(20)25/h1-6,11,18-19,25H,7-10,12,23H2/t18-,19+/m1/s1
• InChIKey: WAUDAGRYMMXCHL-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R)-3-amino-1'-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC传统名: (2R,3R)-3-amino-1'-[(3-chloro-4-fluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• 别名: (2R*,3R*)-3-amino-1'-(3-chloro-4-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): -2.075199
• LogD (pH = 7.4): 0.84521776
• Log P: 3.025632
• 摩尔折射率: 98.5021 cm^3
• 极化性: 38.325745 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: 2.51
• LOG S: -2.97
• 极化表面积: 49.49 Å^2
• 可自由旋转的化学键: 2