N-[(2R,3R)-2-(benzyloxy)-1'-(2,3-difluorobenzoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 378941
• 分子式: C29H28F2N2O3
• 平均质量: 490.5410264
• 单一同位素质量: 490.20679921
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C29H28F2N2O3/c1-19(34)32-26-21-10-5-6-12-23(21)29(27(26)36-18-20-8-3-2-4-9-20)14-16-33(17-15-29)28(35)22-11-7-13-24(30)25(22)31/h2-13,26-27H,14-18H2,1H3,(H,32,34)/t26-,27+/m1/s1
• InChIKey: CGTIWJRQYLOIPI-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.867679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1073313
• LogD (pH = 7.4): 4.10733
• Log P: 4.1073313
• 摩尔折射率: 133.0504 cm^3
• 极化性: 50.53074 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.78
• LOG S: -6.7
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5