2-[(3R,4S)-3-(2-cyclobutylacetamido)-4-phenylpyrrolidin-1-yl]-N-methylacetamide

• ChemBase编号: 462897
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C[C@@H]([C@@H](NC(=O)CC2CCC2)C1)c1ccccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)CN1C[C@@H]([C@H](C1)c1ccccc1)NC(=O)CC1CCC1
• InChI: InChI=1S/C19H27N3O2/c1-20-19(24)13-22-11-16(15-8-3-2-4-9-15)17(12-22)21-18(23)10-14-6-5-7-14/h2-4,8-9,14,16-17H,5-7,10-13H2,1H3,(H,20,24)(H,21,23)/t16-,17+/m1/s1
• InChIKey: MOSOMYUFMREDAT-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(2-cyclobutylacetamido)-4-phenylpyrrolidin-1-yl]-N-methylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-(2-cyclobutylacetamido)-4-phenylpyrrolidin-1-yl]-N-methylacetamide
• 别名: 2-cyclobutyl-N-{(3R*,4S*)-1-[2-(methylamino)-2-oxoethyl]-4-phenyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.38506
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29811713
• LogD (pH = 7.4): 0.9701515
• Log P: 1.0810448
• 摩尔折射率: 93.8385 cm^3
• 极化性: 36.75224 Å^3
• 极化表面积: 61.44 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: 2.22
• LOG S: -3.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6