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

• ChemBase编号: 409367
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1cocc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1cocc1
• InChI: InChI=1S/C27H30N2O3/c1-20(30)28-25-23-9-5-6-10-24(23)27(26(25)32-19-21-7-3-2-4-8-21)12-14-29(15-13-27)17-22-11-16-31-18-22/h2-11,16,18,25-26H,12-15,17,19H2,1H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: OOIGJTDRMQGDEY-FTJBHMTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.21419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6254297
• LogD (pH = 7.4): 2.3480713
• Log P: 3.6055772
• 摩尔折射率: 124.8019 cm^3
• 极化性: 48.598206 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -3.92
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6