N-[(2R,3R)-2-methoxy-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 482934
• 分子式: C24H30N4O2S2
• 平均质量: 470.6506
• 单一同位素质量: 470.18101822
• SMILES: c12n(c(c(n1)C)CN1CCC3(c4c([C@H]([C@@H]3OC)NC(=O)CSC)cccc4)CC1)ccs2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C24H30N4O2S2/c1-16-19(28-12-13-32-23(28)25-16)14-27-10-8-24(9-11-27)18-7-5-4-6-17(18)21(22(24)30-2)26-20(29)15-31-3/h4-7,12-13,21-22H,8-11,14-15H2,1-3H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: SWDQPSIJRHYPTA-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.952187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.20480199
• LogD (pH = 7.4): 1.5645169
• Log P: 2.2258093
• 摩尔折射率: 142.0795 cm^3
• 极化性: 50.457085 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.95
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4