N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide

• ChemBase编号: 679488
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(C(=O)C2CCCC2)C[C@@H]([C@H](C1)NC(=O)COc1ccccc1)C1CC1
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)C(=O)C1CCCC1)COc1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-20(14-26-17-8-2-1-3-9-17)22-19-13-23(12-18(19)15-10-11-15)21(25)16-6-4-5-7-16/h1-3,8-9,15-16,18-19H,4-7,10-14H2,(H,22,24)/t18-,19+/m1/s1
• InChIKey: ZEVPNHBRZHRLPU-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide
• IUPAC传统名: N-[(3R,4S)-1-cyclopentanecarbonyl-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide
• 别名: N-[(3R*,4S*)-1-(cyclopentylcarbonyl)-4-cyclopropylpyrrolidin-3-yl]-2-phenoxyacetamide

理论计算性质

JChem

• 极化性: 38.86252 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.155431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3201504
• LogD (pH = 7.4): 2.3201509
• Log P: 2.320151
• 摩尔折射率: 98.5466 cm^3

Provided by Chembridge

• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.35