(1S,3R)-3-amino-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}cyclopentane-1-carboxamide

• ChemBase编号: 779717
• 分子式: C15H19F3N2O2
• 平均质量: 316.3187696
• 单一同位素质量: 316.13986252
• SMILES: C(Oc1c(CCNC(=O)[C@@H]2C[C@H](N)CC2)cccc1)(F)(F)F
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)NCCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c16-15(17,18)22-13-4-2-1-3-10(13)7-8-20-14(21)11-5-6-12(19)9-11/h1-4,11-12H,5-9,19H2,(H,20,21)/t11-,12+/m0/s1
• InChIKey: HZKLQVAGAUPJQA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R)-3-amino-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}cyclopentane-1-carboxamide
• IUPAC传统名: (1S,3R)-3-amino-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}cyclopentane-1-carboxamide
• 别名: (1S*,3R*)-3-amino-N-{2-[2-(trifluoromethoxy)phenyl]ethyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.993846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.21154368
• LogD (pH = 7.4): 0.19274108
• Log P: 2.8129668
• 摩尔折射率: 71.7287 cm^3
• 极化性: 28.875055 Å^3
• 极化表面积: 64.35 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: 1.88
• LOG S: -3.11
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 6