(3S,4S)-4-cyclopropyl-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 645909
• 分子式: C15H19NO3S
• 平均质量: 293.38126
• 单一同位素质量: 293.10856447
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCc1cscc1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCc1ccsc1
• InChI: InChI=1S/C15H19NO3S/c17-14(4-1-10-5-6-20-9-10)16-7-12(11-2-3-11)13(8-16)15(18)19/h5-6,9,11-13H,1-4,7-8H2,(H,18,19)/t12-,13+/m0/s1
• InChIKey: RTDBMDKVOCDLRE-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[3-(thiophen-3-yl)propanoyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[3-(3-thienyl)propanoyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.795871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1118919
• LogD (pH = 7.4): -0.6627745
• Log P: 1.8936983
• 摩尔折射率: 76.1339 cm^3
• 极化性: 29.550808 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.09
• LOG S: -3.12
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5