(1S,3R)-3-amino-N-{[5-(2-chlorophenyl)furan-2-yl]methyl}cyclopentane-1-carboxamide

• ChemBase编号: 491496
• 分子式: C17H19ClN2O2
• 平均质量: 318.79796
• 单一同位素质量: 318.11350554
• SMILES: c1(oc(cc1)CNC(=O)[C@@H]1C[C@H](N)CC1)c1c(Cl)cccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O2/c18-15-4-2-1-3-14(15)16-8-7-13(22-16)10-20-17(21)11-5-6-12(19)9-11/h1-4,7-8,11-12H,5-6,9-10,19H2,(H,20,21)/t11-,12+/m0/s1
• InChIKey: FPFBBZCFQISTCQ-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.290004
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.6997972
• LogD (pH = 7.4): -0.29546985
• Log P: 2.3247118
• 摩尔折射率: 86.1128 cm^3
• 极化性: 34.913174 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: 2.09
• LOG S: -3.31
• 极化表面积: 68.26 Å^2
• 可自由旋转的化学键: 4