(2S,4S)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 725948
• 分子式: C16H17ClFN3O2S
• 平均质量: 369.8414832
• 单一同位素质量: 369.0714037
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1sc2c(c1Cl)c(F)ccc2)N
• InChI: InChI=1S/C16H17ClFN3O2S/c1-2-20-15(22)10-6-8(19)7-21(10)16(23)14-13(17)12-9(18)4-3-5-11(12)24-14/h3-5,8,10H,2,6-7,19H2,1H3,(H,20,22)/t8-,10-/m0/s1
• InChIKey: IMWACEGZVQRQTN-WPRPVWTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-N-ethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(3-chloro-4-fluoro-1-benzothien-2-yl)carbonyl]-N-ethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.916397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2984897
• LogD (pH = 7.4): -0.09641493
• Log P: 1.6411481
• 摩尔折射率: 90.889 cm^3
• 极化性: 35.89422 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3