(2S)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 569172
• 分子式: C16H22N2O2
• 平均质量: 274.35808
• 单一同位素质量: 274.16812795
• SMILES: C1(CC1)(CNC(=O)[C@H]1NCCC1)COc1ccccc1
• Canonical SMILES: O=C([C@@H]1CCCN1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C16H22N2O2/c19-15(14-7-4-10-17-14)18-11-16(8-9-16)12-20-13-5-2-1-3-6-13/h1-3,5-6,14,17H,4,7-12H2,(H,18,19)/t14-/m0/s1
• InChIKey: DFCYKALVHIMXIQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}pyrrolidine-2-carboxamide
• 别名: N-{[1-(phenoxymethyl)cyclopropyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.49458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6746194
• LogD (pH = 7.4): -0.8178662
• Log P: 1.5315506
• 摩尔折射率: 77.1579 cm^3
• 极化性: 30.697092 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: 1.14
• LOG S: -2.17
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6