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

• ChemBase编号: 448140
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1occc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccco1)COc1ccccc1
• InChI: InChI=1S/C26H28N2O4/c29-23(18-32-19-7-2-1-3-8-19)27-24-21-10-4-5-11-22(21)26(25(24)30)12-14-28(15-13-26)17-20-9-6-16-31-20/h1-11,16,24-25,30H,12-15,17-18H2,(H,27,29)/t24-,25+/m1/s1
• InChIKey: XJLSXINNBGZJQJ-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3504925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14754312
• LogD (pH = 7.4): 1.6132109
• Log P: 2.6748822
• 摩尔折射率: 121.2777 cm^3
• 极化性: 47.360294 Å^3
• 极化表面积: 74.94 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: 2
• Log P: 3.17
• LOG S: -3.59
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6