N-[(2R,3R)-1'-{[4-(difluoromethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 375524
• 分子式: C25H30F2N2O3S
• 平均质量: 476.5791064
• 单一同位素质量: 476.19452027
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C25H30F2N2O3S/c1-31-23-22(28-21(30)16-33-2)19-5-3-4-6-20(19)25(23)11-13-29(14-12-25)15-17-7-9-18(10-8-17)32-24(26)27/h3-10,22-24H,11-16H2,1-2H3,(H,28,30)/t22-,23+/m1/s1
• InChIKey: MOHCLGPDFKNLTH-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[4-(difluoromethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-{[4-(difluoromethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-1'-[4-(difluoromethoxy)benzyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.115138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3032012
• LogD (pH = 7.4): 3.0642798
• Log P: 4.12352
• 摩尔折射率: 126.6282 cm^3
• 极化性: 48.975136 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.16
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5