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

• ChemBase编号: 458344
• 分子式: C31H32N4O2
• 平均质量: 492.61138
• 单一同位素质量: 492.25252628
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1c3nccnc3ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1cccc3c1nccn3)cccc2
• InChI: InChI=1S/C31H32N4O2/c1-37-30-29(34-27(36)20-22-8-3-2-4-9-22)24-11-5-6-12-25(24)31(30)14-18-35(19-15-31)21-23-10-7-13-26-28(23)33-17-16-32-26/h2-13,16-17,29-30H,14-15,18-21H2,1H3,(H,34,36)/t29-,30+/m1/s1
• InChIKey: ACRSXOYFCWVGQX-IHLOFXLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.350682
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1685734
• LogD (pH = 7.4): 2.9393578
• Log P: 3.9010308
• 摩尔折射率: 143.7902 cm^3
• 极化性: 57.508617 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: 3.72
• LOG S: -5.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5