N-[(2R,3R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 314972
• 分子式: C30H34N2O4
• 平均质量: 486.60196
• 单一同位素质量: 486.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(Cc1cc(OC)ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)Cc1cccc(c1)OC)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-34-24-12-8-9-22(19-24)20-32-17-15-30(16-18-32)26-14-7-6-13-25(26)28(29(30)35-2)31-27(33)21-36-23-10-4-3-5-11-23/h3-14,19,28-29H,15-18,20-21H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: OFHPNLNEPKJBID-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-2-methoxy-1'-[(3-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-2-methoxy-1'-(3-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.68029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.304056
• LogD (pH = 7.4): 3.068509
• Log P: 4.100091
• 摩尔折射率: 140.1012 cm^3
• 极化性: 54.93466 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -4.71
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6