(2R)-N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 708659
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: C(=O)([C@@H]1NCCC1)NCCc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C([C@H]1CCCN1)NCCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H22N2O2/c22-19(18-10-5-12-20-18)21-13-11-15-6-4-9-17(14-15)23-16-7-2-1-3-8-16/h1-4,6-9,14,18,20H,5,10-13H2,(H,21,22)/t18-/m1/s1
• InChIKey: LDQGNLXACHCDDN-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-[2-(3-phenoxyphenyl)ethyl]pyrrolidine-2-carboxamide
• 别名: N-[2-(3-phenoxyphenyl)ethyl]-D-prolinamide

理论计算性质

JChem

• Acid pKa: 15.265102
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.37315714
• LogD (pH = 7.4): 0.4835903
• Log P: 2.8330135
• 摩尔折射率: 90.3916 cm^3
• 极化性: 35.560673 Å^3
• 极化表面积: 50.36 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: 2.83
• LOG S: -3.88
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6