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

• ChemBase编号: 571377
• 分子式: C26H35N3O2S2
• 平均质量: 485.705
• 单一同位素质量: 485.21706938
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1nc(cs1)C(C)C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1scc(n1)C(C)C)cccc2
• InChI: InChI=1S/C26H35N3O2S2/c1-5-14-31-25-24(28-22(30)17-32-4)19-8-6-7-9-20(19)26(25)10-12-29(13-11-26)15-23-27-21(16-33-23)18(2)3/h5-9,16,18,24-25H,1,10-15,17H2,2-4H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: YEKOWMHLFJBWBX-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-{[4-(propan-2-yl)-1,3-thiazol-2-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(4-isopropyl-1,3-thiazol-2-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'-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 12.854358
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8835883
• LogD (pH = 7.4): 3.6215868
• Log P: 4.1925344
• 摩尔折射率: 137.6471 cm^3
• 极化性: 53.702496 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7