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

• ChemBase编号: 424580
• 分子式: C29H34N2O4
• 平均质量: 474.59126
• 单一同位素质量: 474.25185758
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1cc(C)c(cc1C)OC)cccc2
• InChI: InChI=1S/C29H34N2O4/c1-19-17-25(33-3)20(2)16-21(19)18-31-13-11-29(12-14-31)23-9-6-5-8-22(23)26(27(29)34-4)30-28(32)24-10-7-15-35-24/h5-10,15-17,26-27H,11-14,18H2,1-4H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: YOUUWMSPHDWOHK-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(4-methoxy-2,5-dimethylphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(4-methoxy-2,5-dimethylbenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 12.207179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7265127
• LogD (pH = 7.4): 3.4907148
• Log P: 4.5244513
• 摩尔折射率: 137.2829 cm^3
• 极化性: 52.592365 Å^3
• 极化表面积: 63.94 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: 5
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.97
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 4