(2S,4S)-1-(4-chloro-2-fluorobenzoyl)-N-ethyl-4-propanamidopyrrolidine-2-carboxamide

• ChemBase编号: 703391
• 分子式: C17H21ClFN3O3
• 平均质量: 369.8183432
• 单一同位素质量: 369.12554745
• SMILES: N1(C(=O)c2c(cc(cc2)Cl)F)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1F)Cl)NC(=O)CC
• InChI: InChI=1S/C17H21ClFN3O3/c1-3-15(23)21-11-8-14(16(24)20-4-2)22(9-11)17(25)12-6-5-10(18)7-13(12)19/h5-7,11,14H,3-4,8-9H2,1-2H3,(H,20,24)(H,21,23)/t11-,14-/m0/s1
• InChIKey: RPRZQCVICKNKGV-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-(4-chloro-2-fluorobenzoyl)-N-ethyl-4-propanamidopyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-(4-chloro-2-fluorobenzoyl)-N-ethyl-4-propanamidopyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-chloro-2-fluorobenzoyl)-N-ethyl-4-(propionylamino)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.663916
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1520662
• LogD (pH = 7.4): 1.1520661
• Log P: 1.1520663
• 摩尔折射率: 91.8355 cm^3
• 极化性: 34.959614 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5