N-[(2R,3R)-2-methoxy-1'-(2-phenoxyacetyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase编号: 347308
• 分子式: C30H32N2O4
• 平均质量: 484.58608
• 单一同位素质量: 484.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)COc1ccccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)COc1ccccc1)cccc2
• InChI: InChI=1S/C30H32N2O4/c1-35-29-28(31-26(33)20-22-10-4-2-5-11-22)24-14-8-9-15-25(24)30(29)16-18-32(19-17-30)27(34)21-36-23-12-6-3-7-13-23/h2-15,28-29H,16-21H2,1H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: LDXCAJISWKTAMI-WDYNHAJCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.140077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5945232
• LogD (pH = 7.4): 3.5945225
• Log P: 3.5945232
• 摩尔折射率: 138.0185 cm^3
• 极化性: 53.937214 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.73
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6