N-[(2R,3R)-2-methoxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 368994
• 分子式: C28H32N2O2S
• 平均质量: 460.63088
• 单一同位素质量: 460.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(ccc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccc(c1)C)cccc2
• InChI: InChI=1S/C28H32N2O2S/c1-20-7-5-8-21(17-20)19-30-14-12-28(13-15-30)24-11-4-3-10-23(24)26(27(28)32-2)29-25(31)18-22-9-6-16-33-22/h3-11,16-17,26-27H,12-15,18-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: AJOMIEIDDDYMHN-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(3-methylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-methylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.200741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.141226
• LogD (pH = 7.4): 3.8954835
• Log P: 5.001501
• 摩尔折射率: 134.3289 cm^3
• 极化性: 52.15516 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5