(1S,3R)-3-amino-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]cyclopentane-1-carboxamide

• ChemBase编号: 515943
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1(c(ncc1)CC)CCCNC(=O)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: CCc1nccn1CCCNC(=O)[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C14H24N4O/c1-2-13-16-7-9-18(13)8-3-6-17-14(19)11-4-5-12(15)10-11/h7,9,11-12H,2-6,8,10,15H2,1H3,(H,17,19)/t11-,12+/m0/s1
• InChIKey: ZUSOBWDRWSNNAU-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-[3-(2-ethylimidazol-1-yl)propyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.902823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.859775
• LogD (pH = 7.4): -2.6590528
• Log P: 0.1592082
• 摩尔折射率: 75.1643 cm^3
• 极化性: 29.327305 Å^3
• 极化表面积: 72.94 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: 3
• 质子供体: 2
• Log P: -0.54
• LOG S: -1.98
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 6