(1S,3R)-3-amino-N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1-carboxamide

• ChemBase编号: 629822
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: n1c([nH]c2c1cc(cc2)F)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1CC[C@H](C1)N)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H23FN4O/c1-2-22(17(23)11-3-5-13(19)9-11)8-7-16-20-14-6-4-12(18)10-15(14)21-16/h4,6,10-11,13H,2-3,5,7-9,19H2,1H3,(H,20,21)/t11-,13+/m0/s1
• InChIKey: LCIIJYNFPMEEBN-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-ethyl-N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-ethyl-N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.891799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8417435
• LogD (pH = 7.4): -1.211334
• Log P: 1.2979678
• 摩尔折射率: 86.702 cm^3
• 极化性: 34.71338 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.7
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5