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

• ChemBase编号: 471034
• 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(Cc1c(C)cccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1ccccc1C)cccc2
• InChI: InChI=1S/C28H32N2O2S/c1-20-8-3-4-9-21(20)19-30-15-13-28(14-16-30)24-12-6-5-11-23(24)26(27(28)32-2)29-25(31)18-22-10-7-17-33-22/h3-12,17,26-27H,13-16,18-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: SGGWEVQTPBTQDN-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.132405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1330593
• LogD (pH = 7.4): 3.885717
• Log P: 5.001501
• 摩尔折射率: 134.3289 cm^3
• 极化性: 52.155384 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: 4.68
• LOG S: -5.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5