(2S,4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]pyrrolidine-2-carboxamide

• ChemBase编号: 707447
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: N1(C(=O)c2cc(Oc3ncccn3)ccc2)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cccc(c1)Oc1ncccn1)N
• InChI: InChI=1S/C18H21N5O3/c1-2-20-16(24)15-10-13(19)11-23(15)17(25)12-5-3-6-14(9-12)26-18-21-7-4-8-22-18/h3-9,13,15H,2,10-11,19H2,1H3,(H,20,24)/t13-,15+/m1/s1
• InChIKey: SIWBITFPAAFPBE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[3-(pyrimidin-2-yloxy)benzoyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.655015
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.798142
• LogD (pH = 7.4): -1.5960777
• Log P: 0.14150015
• 摩尔折射率: 95.5947 cm^3
• 极化性: 36.633427 Å^3
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.25
• LOG S: -2.03
• 极化表面积: 110.44 Å^2
• 可自由旋转的化学键: 5