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

• ChemBase编号: 477762
• 分子式: C29H34N2O3S
• 平均质量: 490.65686
• 单一同位素质量: 490.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1cc(c(c(c1)C)O)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cc(C)c(c(c1)C)O)cccc2
• InChI: InChI=1S/C29H34N2O3S/c1-19-15-21(16-20(2)27(19)33)18-31-12-10-29(11-13-31)24-9-5-4-8-23(24)26(28(29)34-3)30-25(32)17-22-7-6-14-35-22/h4-9,14-16,26,28,33H,10-13,17-18H2,1-3H3,(H,30,32)/t26-,28+/m1/s1
• InChIKey: NIQFVVWOURCRHN-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.216181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4183526
• LogD (pH = 7.4): 4.1824765
• Log P: 5.0903263
• 摩尔折射率: 141.351 cm^3
• 极化性: 54.51728 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.46
• LOG S: -6.31
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5