N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide

• ChemBase编号: 395256
• 分子式: C28H36N2O5
• 平均质量: 480.59584
• 单一同位素质量: 480.26242226
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OCCOC)cccc3)CCN(C(=O)[C@H](c1ccccc1)O)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)[C@H](c1ccccc1)O)cccc2
• InChI: InChI=1S/C28H36N2O5/c1-19(2)26(32)29-23-21-11-7-8-12-22(21)28(25(23)35-18-17-34-3)13-15-30(16-14-28)27(33)24(31)20-9-5-4-6-10-20/h4-12,19,23-25,31H,13-18H2,1-3H3,(H,29,32)/t23-,24+,25+/m1/s1
• InChIKey: ZKTSHBSHYPBBTP-DSITVLBTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methylpropanamide
• 别名: N-[(2R,3R)-1'-[(2S)-2-hydroxy-2-phenylacetyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.378247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5590076
• LogD (pH = 7.4): 2.559003
• Log P: 2.5590076
• 摩尔折射率: 133.6395 cm^3
• 极化性: 52.342102 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.58
• LOG S: -4.48
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6