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

• ChemBase编号: 430888
• 分子式: C26H34N2O3
• 平均质量: 422.55976
• 单一同位素质量: 422.25694296
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C26H34N2O3/c1-19(2)12-15-28-16-13-26(14-17-28)22-11-7-6-10-21(22)24(25(26)30)27-23(29)18-31-20-8-4-3-5-9-20/h3-11,19,24-25,30H,12-18H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: CNQNFCNTSVUZFN-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.67676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.094236776
• LogD (pH = 7.4): 1.3051324
• Log P: 3.5010805
• 摩尔折射率: 122.6964 cm^3
• 极化性: 48.277634 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 4.2
• LOG S: -4.29
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6