N-[(2R,3R)-1'-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 417300
• 分子式: C30H32N2O3
• 平均质量: 468.58668
• 单一同位素质量: 468.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(C1Cc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C1Cc2c(C1)cccc2)COc1ccccc1
• InChI: InChI=1S/C30H32N2O3/c33-27(20-35-24-10-2-1-3-11-24)31-28-25-12-6-7-13-26(25)30(29(28)34)14-16-32(17-15-30)23-18-21-8-4-5-9-22(21)19-23/h1-13,23,28-29,34H,14-20H2,(H,31,33)/t28-,29+/m1/s1
• InChIKey: MUBVMJZSQYPPKN-WDYNHAJCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-(2,3-dihydro-1H-inden-2-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.698578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61040235
• LogD (pH = 7.4): 1.8719964
• Log P: 4.002952
• 摩尔折射率: 136.6216 cm^3
• 极化性: 53.310085 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.42
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5