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

• ChemBase编号: 476793
• 分子式: C27H29ClN2O2S
• 平均质量: 481.04936
• 单一同位素质量: 480.16382686
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccc(c1)Cl)cccc2
• InChI: InChI=1S/C27H29ClN2O2S/c1-32-26-25(29-24(31)17-21-8-5-15-33-21)22-9-2-3-10-23(22)27(26)11-13-30(14-12-27)18-19-6-4-7-20(28)16-19/h2-10,15-16,25-26H,11-14,17-18H2,1H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: YFCMWBXRFUPSQH-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.104514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3049994
• LogD (pH = 7.4): 4.0705547
• Log P: 5.0921245
• 摩尔折射率: 134.0925 cm^3
• 极化性: 52.243855 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: 4.94
• LOG S: -6.35
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5