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

• ChemBase编号: 338914
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(CC2)Cc1ccc(cc1)O
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccc(cc1)O)COc1ccccc1
• InChI: InChI=1S/C28H30N2O4/c31-21-12-10-20(11-13-21)18-30-16-14-28(15-17-30)24-9-5-4-8-23(24)26(27(28)33)29-25(32)19-34-22-6-2-1-3-7-22/h1-13,26-27,31,33H,14-19H2,(H,29,32)/t26-,27+/m1/s1
• InChIKey: VZEIPSFGRSHRAH-SXOMAYOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.556926
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3137508
• LogD (pH = 7.4): 2.0264745
• Log P: 3.0237079
• 摩尔折射率: 130.8677 cm^3
• 极化性: 51.102283 Å^3
• 极化表面积: 82.03 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: 3
• Log P: 3.33
• LOG S: -4.14
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6