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

• ChemBase编号: 349809
• 分子式: C26H30ClFN2O3
• 平均质量: 472.9794032
• 单一同位素质量: 472.19289873
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1ccc(cc1Cl)F)cccc2
• InChI: InChI=1S/C26H30ClFN2O3/c1-3-14-33-25-24(29-23(31)17-32-2)20-6-4-5-7-21(20)26(25)10-12-30(13-11-26)16-18-8-9-19(28)15-22(18)27/h3-9,15,24-25H,1,10-14,16-17H2,2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: QBWQFGZBVOLYLI-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2-chloro-4-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'-[(2-chloro-4-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'-(2-chloro-4-fluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.372496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3566389
• LogD (pH = 7.4): 3.129838
• Log P: 4.0447335
• 摩尔折射率: 128.3132 cm^3
• 极化性: 49.654186 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -4.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7