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

• ChemBase编号: 334241
• 分子式: C28H27F3N2O2
• 平均质量: 480.5213896
• 单一同位素质量: 480.20246277
• SMILES: C12([C@H]([C@H](NC(=O)c3ccccc3)c3c1cccc3)O)CCN(Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](NC(=O)c2ccccc2)c2c(C31CCN(CC3)Cc1cccc(c1)C(F)(F)F)cccc2
• InChI: InChI=1S/C28H27F3N2O2/c29-28(30,31)21-10-6-7-19(17-21)18-33-15-13-27(14-16-33)23-12-5-4-11-22(23)24(25(27)34)32-26(35)20-8-2-1-3-9-20/h1-12,17,24-25,34H,13-16,18H2,(H,32,35)/t24-,25+/m1/s1
• InChIKey: QEWJNKDDAGOTNV-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.874275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.362678
• LogD (pH = 7.4): 4.126822
• Log P: 4.829755
• 摩尔折射率: 129.5689 cm^3
• 极化性: 48.69774 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.79
• LOG S: -6.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4