1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one

• ChemBase编号: 669567
• 分子式: C21H22ClFN2O2
• 平均质量: 388.8629832
• 单一同位素质量: 388.13538385
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)N
• InChI: InChI=1S/C21H22ClFN2O2/c22-17-12-14(23)6-5-13(17)11-18(26)25-9-7-21(8-10-25)16-4-2-1-3-15(16)19(24)20(21)27/h1-6,12,19-20,27H,7-11,24H2/t19-,20+/m1/s1
• InChIKey: FJAIQJOMACBDRV-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-chloro-4-fluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2-chloro-4-fluorophenyl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(2-chloro-4-fluorophenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

理论计算性质

JChem

• Acid pKa: 13.9285965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.56913143
• LogD (pH = 7.4): 0.66253537
• Log P: 2.3623931
• 摩尔折射率: 102.8826 cm^3
• 极化性: 39.932312 Å^3
• 极化表面积: 66.56 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: 2.3
• LOG S: -4.0
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2