(3S,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 766274
• 分子式: C17H18N2O3S
• 平均质量: 330.40142
• 单一同位素质量: 330.10381345
• SMILES: N1(C(=O)c2cc(sc2)CC)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CCc1scc(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C17H18N2O3S/c1-2-12-7-11(10-23-12)16(20)19-8-13(14(9-19)17(21)22)15-5-3-4-6-18-15/h3-7,10,13-14H,2,8-9H2,1H3,(H,21,22)/t13-,14-/m1/s1
• InChIKey: SWPXGRJIASCPBR-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-ethylthiophene-3-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-ethyl-3-thienyl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9961228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0966047
• LogD (pH = 7.4): -0.59304446
• Log P: 1.6932982
• 摩尔折射率: 87.1776 cm^3
• 极化性: 33.163036 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -1.62
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4