4-(2-methyl-1H-imidazol-1-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]butanamide

• ChemBase编号: 820694
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1(c(ncc1)C)CCCC(=O)N[C@@H]1[C@H](NC2CCOCC2)CC1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCOCC1)CCCn1ccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-13-18-8-10-21(13)9-2-3-17(22)20-16-5-4-15(16)19-14-6-11-23-12-7-14/h8,10,14-16,19H,2-7,9,11-12H2,1H3,(H,20,22)/t15-,16+/m1/s1
• InChIKey: YCKIVFOXMXHBOI-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]butanamide
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]butanamide
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.67587
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4601464
• LogD (pH = 7.4): -2.7098756
• Log P: -0.25597844
• 摩尔折射率: 88.6894 cm^3
• 极化性: 34.824104 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: -1.06
• LOG S: -1.94
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7