(2S,4R)-4-[2-(4-chloro-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 361476
• 分子式: C15H22ClN5O4
• 平均质量: 371.81928
• 单一同位素质量: 371.13603189
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cn1ncc(c1)Cl)C(=O)CCO
• Canonical SMILES: OCCC(=O)N1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)Cn1ncc(c1)Cl
• InChI: InChI=1S/C15H22ClN5O4/c1-2-17-15(25)12-5-11(8-21(12)14(24)3-4-22)19-13(23)9-20-7-10(16)6-18-20/h6-7,11-12,22H,2-5,8-9H2,1H3,(H,17,25)(H,19,23)/t11-,12+/m1/s1
• InChIKey: GDSQJCZERRCPJD-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-[2-(4-chloro-1H-pyrazol-1-yl)acetamido]-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-[2-(4-chloropyrazol-1-yl)acetamido]-N-ethyl-1-(3-hydroxypropanoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-{[(4-chloro-1H-pyrazol-1-yl)acetyl]amino}-N-ethyl-1-(3-hydroxypropanoyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.069219
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0231586
• LogD (pH = 7.4): -2.0231464
• Log P: -2.0231462
• 摩尔折射率: 101.1256 cm^3
• 极化性: 34.856678 Å^3
• 极化表面积: 116.56 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: 3
• Log P: -1.53
• LOG S: -1.91
• 极化表面积: 116.56 Å^2
• 可自由旋转的化学键: 7