N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase编号: 439994
• 分子式: C27H29ClN2O3S
• 平均质量: 497.04876
• 单一同位素质量: 496.15874148
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cc(Cl)ccc1O)cccc2
• InChI: InChI=1S/C27H29ClN2O3S/c1-33-26-25(29-24(32)16-20-5-4-14-34-20)21-6-2-3-7-22(21)27(26)10-12-30(13-11-27)17-18-15-19(28)8-9-23(18)31/h2-9,14-15,25-26,31H,10-13,16-17H2,1H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: OAMQQRMWSDCULC-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)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'-[(5-chloro-2-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• 别名: N-[(2R*,3R*)-1'-(5-chloro-2-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.7476234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7068753
• LogD (pH = 7.4): 3.244133
• Log P: 3.6076236
• 摩尔折射率: 136.0734 cm^3
• 极化性: 52.849953 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.52
• LOG S: -6.08
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5