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

• ChemBase编号: 442722
• 分子式: C27H28N4O3
• 平均质量: 456.53622
• 单一同位素质量: 456.21614078
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)C(=O)c1cnccn1
• InChI: InChI=1S/C27H28N4O3/c1-19(32)30-24-21-9-5-6-10-22(21)27(25(24)34-18-20-7-3-2-4-8-20)11-15-31(16-12-27)26(33)23-17-28-13-14-29-23/h2-10,13-14,17,24-25H,11-12,15-16,18H2,1H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: NGYJDVVIRDQVHB-RPBOFIJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.033065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7724324
• LogD (pH = 7.4): 1.7724319
• Log P: 1.7724327
• 摩尔折射率: 127.9318 cm^3
• 极化性: 49.413853 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -5.09
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 5