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

• ChemBase编号: 360447
• 分子式: C25H29F3N2O2S
• 平均质量: 478.5701696
• 单一同位素质量: 478.19018384
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2S/c1-32-23-22(29-21(31)16-33-2)19-8-3-4-9-20(19)24(23)10-12-30(13-11-24)15-17-6-5-7-18(14-17)25(26,27)28/h3-9,14,22-23H,10-13,15-16H2,1-2H3,(H,29,31)/t22-,23+/m1/s1
• InChIKey: FIKCXEZTSIROCX-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 48.008247 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.100968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5332904
• LogD (pH = 7.4): 3.3060422
• Log P: 4.2322817
• 摩尔折射率: 126.1298 cm^3

Provided by Chembridge

• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 4.34
• LOG S: -5.89