N-[(2R,3R)-2-methoxy-1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 341986
• 分子式: C26H30N4O2S2
• 平均质量: 494.672
• 单一同位素质量: 494.18101822
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cnc(nc1)SC)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cnc(nc1)SC)cccc2
• InChI: InChI=1S/C26H30N4O2S2/c1-32-24-23(29-22(31)14-19-6-5-13-34-19)20-7-3-4-8-21(20)26(24)9-11-30(12-10-26)17-18-15-27-25(33-2)28-16-18/h3-8,13,15-16,23-24H,9-12,14,17H2,1-2H3,(H,29,31)/t23-,24+/m1/s1
• InChIKey: GOZYLZXECQDKRD-RPWUZVMVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-((2R*,3R*)-2-methoxy-1'-{[2-(methylthio)-5-pyrimidinyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.922939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1931697
• LogD (pH = 7.4): 2.9667025
• Log P: 3.8715725
• 摩尔折射率: 138.6569 cm^3
• 极化性: 53.512333 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -5.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5