N-[(2R,3R)-2-(benzyloxy)-1'-(quinoxalin-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase编号: 394967
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccccc1)CCN(Cc1c3nccnc3ccc1)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccccc1)CCN(CC2)Cc1cccc2c1nccn2
• InChI: InChI=1S/C31H32N4O2/c1-22(36)34-29-25-11-5-6-12-26(25)31(30(29)37-21-23-8-3-2-4-9-23)14-18-35(19-15-31)20-24-10-7-13-27-28(24)33-17-16-32-27/h2-13,16-17,29-30H,14-15,18-21H2,1H3,(H,34,36)/t29-,30+/m1/s1
• InChIKey: JUPCHIVVUZSJIK-IHLOFXLRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R)-2-(benzyloxy)-1'-(quinoxalin-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R)-2-(benzyloxy)-1'-(quinoxalin-5-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• 别名: N-[(2R*,3R*)-2-(benzyloxy)-1'-(5-quinoxalinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.535866
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0587068
• LogD (pH = 7.4): 2.8294916
• Log P: 3.7911642
• 摩尔折射率: 143.6809 cm^3
• 极化性: 57.505856 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.98
• LOG S: -5.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6