N-[(2R,3R)-2-methoxy-1'-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 415189
• 分子式: C28H34N4O2S
• 平均质量: 490.66016
• 单一同位素质量: 490.24024735
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(cc(n3nccc3)cc1)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C28H34N4O2S/c1-20-17-22(32-14-6-13-29-32)10-9-21(20)18-31-15-11-28(12-16-31)24-8-5-4-7-23(24)26(27(28)34-2)30-25(33)19-35-3/h4-10,13-14,17,26-27H,11-12,15-16,18-19H2,1-3H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: DDWNSEMSELABDO-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(2R*,3R*)-2-methoxy-1'-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.116381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.114447
• LogD (pH = 7.4): 2.8725657
• Log P: 3.9536731
• 摩尔折射率: 143.559 cm^3
• 极化性: 55.897854 Å^3
• 极化表面积: 59.39 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: 3.96
• LOG S: -6.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5