N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 320353
• 分子式: C27H33FN2O3S
• 平均质量: 484.6259232
• 单一同位素质量: 484.21959215
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1c(cc(cc1)OC)F)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1ccc(cc1F)OC)cccc2
• InChI: InChI=1S/C27H33FN2O3S/c1-4-15-33-26-25(29-24(31)18-34-3)21-7-5-6-8-22(21)27(26)11-13-30(14-12-27)17-19-9-10-20(32-2)16-23(19)28/h4-10,16,25-26H,1,11-15,17-18H2,2-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: NRVVGIPHCFWNNO-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2-fluoro-4-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(2-fluoro-4-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.794424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3872184
• LogD (pH = 7.4): 3.160585
• Log P: 4.0707135
• 摩尔折射率: 135.9984 cm^3
• 极化性: 52.654064 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.08
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7