N-[(2R,3R)-1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 430732
• 分子式: C27H38N4O2S
• 平均质量: 482.68122
• 单一同位素质量: 482.27154748
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1n[nH]c(c1)CC(C)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1n[nH]c(c1)CC(C)C)cccc2
• InChI: InChI=1S/C27H38N4O2S/c1-5-14-33-26-25(28-24(32)18-34-4)22-8-6-7-9-23(22)27(26)10-12-31(13-11-27)17-21-16-20(29-30-21)15-19(2)3/h5-9,16,19,25-26H,1,10-15,17-18H2,2-4H3,(H,28,32)(H,29,30)/t25-,26+/m1/s1
• InChIKey: OAKJEMDRWNTJNJ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]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'-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]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'-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.988605
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5704637
• LogD (pH = 7.4): 3.3176448
• Log P: 3.9250102
• 摩尔折射率: 141.3073 cm^3
• 极化性: 54.584595 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.06
• LOG S: -5.79
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8