(1S,3R)-3-amino-N-[2-(benzyloxy)phenyl]cyclopentane-1-carboxamide

• ChemBase编号: 405441
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)(Nc1c(OCc2ccccc2)cccc1)[C@@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c20-16-11-10-15(12-16)19(22)21-17-8-4-5-9-18(17)23-13-14-6-2-1-3-7-14/h1-9,15-16H,10-13,20H2,(H,21,22)/t15-,16+/m0/s1
• InChIKey: NGOJQPWLTFPHFY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.367832
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.07141577
• LogD (pH = 7.4): 0.33297014
• Log P: 2.9530914
• 摩尔折射率: 91.925 cm^3
• 极化性: 35.489098 Å^3
• 极化表面积: 64.35 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: 2.44
• LOG S: -3.55
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 5