(2R,3S)-2-amino-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one

• ChemBase编号: 670815
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: C(=O)([C@@H]([C@@H](O)C)N)N1CCC(c2n(ccn2)CCCN(C)C)CC1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)[C@@H]([C@@H](O)C)N)C
• InChI: InChI=1S/C17H31N5O2/c1-13(23)15(18)17(24)22-10-5-14(6-11-22)16-19-7-12-21(16)9-4-8-20(2)3/h7,12-15,23H,4-6,8-11,18H2,1-3H3/t13-,15+/m0/s1
• InChIKey: SULGAPKZEBBOPC-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-amino-1-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one
• IUPAC传统名: (2R,3S)-2-amino-1-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidin-1-yl)-3-hydroxybutan-1-one
• 别名: (2S,3R)-3-amino-4-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)-4-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 14.705653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.411801
• LogD (pH = 7.4): -3.8929553
• Log P: -0.9920595
• 摩尔折射率: 95.0483 cm^3
• 极化性: 37.00089 Å^3
• 极化表面积: 87.62 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.86
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 7