2-(2-chloro-6-fluorophenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 536203
• 分子式: C21H22ClFN2O2
• 平均质量: 388.8629832
• 单一同位素质量: 388.13538385
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)Cc1c(F)cccc1Cl
• Canonical SMILES: O=C(Cc1c(F)cccc1Cl)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H22ClFN2O2/c22-16-6-3-7-17(23)14(16)12-18(26)25-19-13-4-1-2-5-15(13)21(20(19)27)8-10-24-11-9-21/h1-7,19-20,24,27H,8-12H2,(H,25,26)/t19-,20+/m1/s1
• InChIKey: NCEVMPUOPKUCAF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.280999
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.6260957
• LogD (pH = 7.4): 0.3094421
• Log P: 2.3689106
• 摩尔折射率: 102.7605 cm^3
• 极化性: 39.932133 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.69
• LOG S: -4.33
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3