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

• ChemBase编号: 338161
• 分子式: C28H36N2O4S
• 平均质量: 496.66144
• 单一同位素质量: 496.23957864
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1cccc(c1OC)OC)cccc2
• InChI: InChI=1S/C28H36N2O4S/c1-5-17-34-27-25(29-24(31)19-35-4)21-10-6-7-11-22(21)28(27)13-15-30(16-14-28)18-20-9-8-12-23(32-2)26(20)33-3/h5-12,25,27H,1,13-19H2,2-4H3,(H,29,31)/t25-,27+/m1/s1
• InChIKey: JQQJAZLANNLAKY-VPUSJEBWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.956115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8649032
• LogD (pH = 7.4): 2.6093729
• Log P: 3.7703404
• 摩尔折射率: 142.2452 cm^3
• 极化性: 55.523617 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.89
• LOG S: -5.0
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7