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

• ChemBase编号: 337847
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(c(OC)ccc1)O)CC2
• Canonical SMILES: COc1cccc(c1O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)COc1ccccc1
• InChI: InChI=1S/C29H32N2O5/c1-35-24-13-7-8-20(27(24)33)18-31-16-14-29(15-17-31)23-12-6-5-11-22(23)26(28(29)34)30-25(32)19-36-21-9-3-2-4-10-21/h2-13,26,28,33-34H,14-19H2,1H3,(H,30,32)/t26-,28+/m1/s1
• InChIKey: AWMHYMMRFCYOLW-IAPPQJPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.658403
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.11054638
• LogD (pH = 7.4): 1.3986783
• Log P: 2.4576638
• 摩尔折射率: 137.3309 cm^3
• 极化性: 53.619347 Å^3
• 极化表面积: 91.26 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: 6
• 质子供体: 3
• Log P: 3.13
• LOG S: -3.98
• 极化表面积: 91.26 Å^2
• 可自由旋转的化学键: 6