(2S,4S)-4-amino-N-ethyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 529639
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1ccc(OCc2ncccc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OCc1ccccn1)N
• InChI: InChI=1S/C20H26N4O2/c1-2-22-20(25)19-11-16(21)13-24(19)12-15-6-8-18(9-7-15)26-14-17-5-3-4-10-23-17/h3-10,16,19H,2,11-14,21H2,1H3,(H,22,25)/t16-,19-/m0/s1
• InChIKey: NEETZZMHINRHFN-LPHOPBHVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N-ethyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-ethyl-1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-N-ethyl-1-[4-(pyridin-2-ylmethoxy)benzyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.366828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1632473
• LogD (pH = 7.4): -0.9820566
• Log P: 0.95994294
• 摩尔折射率: 100.8112 cm^3
• 极化性: 39.800148 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 2
• Log P: 0.33
• LOG S: -2.08
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 7