N-[(2R,3R)-1'-[(3-fluorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase编号: 328822
• 分子式: C26H31FN2O3
• 平均质量: 438.5343432
• 单一同位素质量: 438.23187108
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1cccc(c1)F)cccc2
• InChI: InChI=1S/C26H31FN2O3/c1-3-15-32-25-24(28-23(30)18-31-2)21-9-4-5-10-22(21)26(25)11-13-29(14-12-26)17-19-7-6-8-20(27)16-19/h3-10,16,24-25H,1,11-15,17-18H2,2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: VZICVSQLUMYCAL-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-fluorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(3-fluorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(3-fluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.68
• LOG S: -4.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.64498085
• LogD (pH = 7.4): 2.4094758
• Log P: 3.4406886
• 摩尔折射率: 123.5084 cm^3
• 极化性: 47.76559 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
• Acid pKa: 12.749383
• 质子受体: 4
• 质子供体: 1