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

• ChemBase编号: 361652
• 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(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1CN1CCC2(CC1)[C@@H](OC)[C@@H](c1c2cccc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C30H34N2O4/c1-34-26-15-9-6-10-22(26)20-32-18-16-30(17-19-32)25-14-8-7-13-24(25)28(29(30)35-2)31-27(33)21-36-23-11-4-3-5-12-23/h3-15,28-29H,16-21H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: XXIOMMSXUSNCBD-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.5634775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0261399
• LogD (pH = 7.4): 2.7086473
• Log P: 4.100091
• 摩尔折射率: 140.1012 cm^3
• 极化性: 54.93487 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: -4.84
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6