2-methoxy-N-[(2R,3R)-1'-[2-(methylsulfanyl)benzoyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 348682
• 分子式: C27H32N2O4S
• 平均质量: 480.61898
• 单一同位素质量: 480.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)c1c(SC)cccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)c1ccccc1SC)cccc2
• InChI: InChI=1S/C27H32N2O4S/c1-4-17-33-25-24(28-23(30)18-32-2)19-9-5-7-11-21(19)27(25)13-15-29(16-14-27)26(31)20-10-6-8-12-22(20)34-3/h4-12,24-25H,1,13-18H2,2-3H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: QEYJEDKQSOSOGN-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-1'-[2-(methylsulfanyl)benzoyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-1'-[2-(methylsulfanyl)benzoyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-{(2R*,3R*)-2-(allyloxy)-1'-[2-(methylthio)benzoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.497945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2827995
• LogD (pH = 7.4): 3.2827964
• Log P: 3.2827995
• 摩尔折射率: 136.38 cm^3
• 极化性: 52.471046 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.25
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6