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

• ChemBase编号: 523224
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)N)Cc1ccc(Oc2ncccn2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)Oc1ncccn1)N
• InChI: InChI=1S/C18H23N5O2/c1-2-20-17(24)16-10-14(19)12-23(16)11-13-4-6-15(7-5-13)25-18-21-8-3-9-22-18/h3-9,14,16H,2,10-12,19H2,1H3,(H,20,24)/t14-,16-/m0/s1
• InChIKey: CEMHJSZHZXBYIY-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.123866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3065462
• LogD (pH = 7.4): -1.1559572
• Log P: 0.7849045
• 摩尔折射率: 95.2656 cm^3
• 极化性: 37.135773 Å^3
• 极化表面积: 93.37 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: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.29
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6