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

• ChemBase编号: 347563
• 分子式: C27H34N2O3S
• 平均质量: 466.63546
• 单一同位素质量: 466.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C27H34N2O3S/c1-4-16-32-26-25(28-24(30)19-33-3)22-10-5-6-11-23(22)27(26)12-14-29(15-13-27)18-20-8-7-9-21(17-20)31-2/h4-11,17,25-26H,1,12-16,18-19H2,2-3H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: FWYXZXTVNLEBOB-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(3-methoxyphenyl)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'-[(3-methoxyphenyl)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'-(3-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.155118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1319762
• LogD (pH = 7.4): 2.8964312
• Log P: 3.9280117
• 摩尔折射率: 135.782 cm^3
• 极化性: 53.01163 Å^3
• 极化表面积: 50.8 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: 4.15
• LOG S: -4.86
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7