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

• ChemBase编号: 392061
• 分子式: C24H28F2N2O2S
• 平均质量: 446.5531264
• 单一同位素质量: 446.18395559
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N2O2S/c1-30-23-22(27-20(29)15-31-2)17-7-3-4-8-18(17)24(23)10-12-28(13-11-24)14-16-6-5-9-19(25)21(16)26/h3-9,22-23H,10-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: IIJQTCASFVEBLH-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.655039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9832805
• LogD (pH = 7.4): 2.7572842
• Log P: 3.639837
• 摩尔折射率: 120.5889 cm^3
• 极化性: 46.369534 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.94
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4