2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(quinoxaline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 664568
• 分子式: C28H30N4O4
• 平均质量: 486.5622
• 单一同位素质量: 486.22670546
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)c1c3nccnc3ccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)c1cccc3c1nccn3)cccc2
• InChI: InChI=1S/C28H30N4O4/c1-3-17-36-26-25(31-23(33)18-35-2)19-7-4-5-9-21(19)28(26)11-15-32(16-12-28)27(34)20-8-6-10-22-24(20)30-14-13-29-22/h3-10,13-14,25-26H,1,11-12,15-18H2,2H3,(H,31,33)/t25-,26+/m1/s1
• InChIKey: MTOHGRXIYDXHPJ-FTJBHMTQSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(quinoxaline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[(2R,3R)-2-(prop-2-en-1-yloxy)-1'-(quinoxaline-5-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-2-(allyloxy)-1'-(5-quinoxalinylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.67825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9804113
• LogD (pH = 7.4): 1.980413
• Log P: 1.980415
• 摩尔折射率: 135.0135 cm^3
• 极化性: 53.314285 Å^3
• 极化表面积: 93.65 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: 1
• Log P: 1.6
• LOG S: -4.86
• 极化表面积: 93.65 Å^2
• 可自由旋转的化学键: 6