N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase编号: 461072
• 分子式: C28H29ClN2O4
• 平均质量: 492.99386
• 单一同位素质量: 492.1815851
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cc(Cl)ccc1O)COc1ccccc1
• InChI: InChI=1S/C28H29ClN2O4/c29-20-10-11-24(32)19(16-20)17-31-14-12-28(13-15-31)23-9-5-4-8-22(23)26(27(28)34)30-25(33)18-35-21-6-2-1-3-7-21/h1-11,16,26-27,32,34H,12-15,17-18H2,(H,30,33)/t26-,27+/m1/s1
• InChIKey: YYBMMBMNKWVXEW-SXOMAYOGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(2R,3R)-1'-[(5-chloro-2-hydroxyphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• 别名: N-[(2R*,3R*)-1'-(5-chloro-2-hydroxybenzyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 7.726756
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9584279
• LogD (pH = 7.4): 2.5486157
• Log P: 2.8406043
• 摩尔折射率: 135.6725 cm^3
• 极化性: 52.958927 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: 4.29
• LOG S: -4.8
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6