2-(2,6-difluorophenyl)-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 535052
• 分子式: C22H24F2N2O2
• 平均质量: 386.4349664
• 单一同位素质量: 386.18058446
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)Cc1c(F)cccc1F
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2c(F)cccc2F)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24F2N2O2/c1-28-21-20(26-19(27)13-15-17(23)7-4-8-18(15)24)14-5-2-3-6-16(14)22(21)9-11-25-12-10-22/h2-8,20-21,25H,9-13H2,1H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: BKKOOHZPZWYBSB-RTWAWAEBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.356588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.46594113
• LogD (pH = 7.4): 0.23605312
• Log P: 2.5610135
• 摩尔折射率: 102.9233 cm^3
• 极化性: 39.634285 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.74
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4