(2S,4S)-4-(3-fluorobenzamido)-1-methyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

• ChemBase编号: 412271
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: N1([C@H](C(=O)NCCCc2ccccc2)C[C@H](NC(=O)c2cc(F)ccc2)C1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C22H26FN3O2/c1-26-15-19(25-21(27)17-10-5-11-18(23)13-17)14-20(26)22(28)24-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,13,19-20H,6,9,12,14-15H2,1H3,(H,24,28)(H,25,27)/t19-,20-/m0/s1
• InChIKey: TVZMOYPCIICGHW-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(3-fluorobenzamido)-1-methyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(3-fluorobenzamido)-1-methyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-[(3-fluorobenzoyl)amino]-1-methyl-N-(3-phenylpropyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.2563715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6116194
• LogD (pH = 7.4): 2.6607518
• Log P: 2.7214866
• 摩尔折射率: 107.3526 cm^3
• 极化性: 40.991238 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7