1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2,6-difluorophenyl)ethan-1-one

• ChemBase编号: 428319
• 分子式: C21H22F2N2O2
• 平均质量: 372.4083864
• 单一同位素质量: 372.16493439
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(C(=O)Cc1c(F)cccc1F)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)N)Cc1c(F)cccc1F
• InChI: InChI=1S/C21H22F2N2O2/c22-16-6-3-7-17(23)14(16)12-18(26)25-10-8-21(9-11-25)15-5-2-1-4-13(15)19(24)20(21)27/h1-7,19-20,27H,8-12,24H2/t19-,20+/m1/s1
• InChIKey: RECFEFUYVMYUKH-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-(2,6-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R)-3-amino-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(2,6-difluorophenyl)ethanone
• 别名: (2R*,3R*)-3-amino-1'-[(2,6-difluorophenyl)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): -1.0304742
• LogD (pH = 7.4): 0.20119265
• Log P: 1.9010503
• 摩尔折射率: 98.2942 cm^3
• 极化性: 37.730236 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: 2.24
• LOG S: -3.83
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 2