(1S,3R)-3-amino-N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)cyclopentane-1-carboxamide

• ChemBase编号: 781490
• 分子式: C16H23FN2OS
• 平均质量: 310.4300232
• 单一同位素质量: 310.15151259
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCCSCc1ccc(F)cc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCCSCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2OS/c17-14-5-2-12(3-6-14)11-21-9-1-8-19-16(20)13-4-7-15(18)10-13/h2-3,5-6,13,15H,1,4,7-11,18H2,(H,19,20)/t13-,15+/m0/s1
• InChIKey: FBEWWBOCENCKQE-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-(3-{[(4-fluorophenyl)methyl]sulfanyl}propyl)cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{3-[(4-fluorobenzyl)thio]propyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.455182
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8841565
• LogD (pH = 7.4): -0.47988138
• Log P: 2.1403544
• 摩尔折射率: 86.0063 cm^3
• 极化性: 33.463593 Å^3
• 极化表面积: 55.12 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: 2
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.68
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 7