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

• ChemBase编号: 710525
• 分子式: C13H20N2O2
• 平均质量: 236.3101
• 单一同位素质量: 236.15247789
• SMILES: C(=O)([C@@H]1C[C@H](N)CC1)NCCc1oc(cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C13H20N2O2/c1-9-2-5-12(17-9)6-7-15-13(16)10-3-4-11(14)8-10/h2,5,10-11H,3-4,6-8,14H2,1H3,(H,15,16)/t10-,11+/m0/s1
• InChIKey: RFAYGZPZWQUNCN-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4500265
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.6115491
• LogD (pH = 7.4): -2.207274
• Log P: 0.41296178
• 摩尔折射率: 66.3094 cm^3
• 极化性: 25.698315 Å^3
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.39
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 4