(3S,4S)-4-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 428657
• 分子式: C16H21NO3S
• 平均质量: 307.40784
• 单一同位素质量: 307.12421454
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C16H21NO3S/c1-3-11-9(2)21-8-14(11)15(18)17-6-12(10-4-5-10)13(7-17)16(19)20/h8,10,12-13H,3-7H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: CRLXPPVCPLIJFA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(4-ethyl-5-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.46
• LOG S: -3.54
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3

JChem

• LogD (pH = 5.5): 2.2939296
• LogD (pH = 7.4): 0.5194696
• Log P: 3.0728152
• 摩尔折射率: 82.18 cm^3
• 极化性: 31.028395 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.7993784
• 质子受体: 3
• 质子供体: 1