N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 829083
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1)O
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H28N4O2/c26-20(24-18-11-10-17(18)22-14-6-2-1-3-7-14)13-12-19-21(27)25-16-9-5-4-8-15(16)23-19/h4-5,8-9,14,17-18,22H,1-3,6-7,10-13H2,(H,24,26)(H,25,27)/t17-,18+/m1/s1
• InChIKey: AMBYAULOLLNQDA-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.073137
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.2923552
• LogD (pH = 7.4): 0.45863312
• Log P: 2.6154754
• 摩尔折射率: 102.5685 cm^3
• 极化性: 41.882656 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.46
• LOG S: -3.99
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6