(3S,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 740248
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: N1(C(=O)c2sc3c(c2)CCCC3)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C17H21NO3S/c19-16(15-7-11-3-1-2-4-14(11)22-15)18-8-12(10-5-6-10)13(9-18)17(20)21/h7,10,12-13H,1-6,8-9H2,(H,20,21)/t12-,13+/m0/s1
• InChIKey: AYVNRTWVLDEXKW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.5061827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1515846
• LogD (pH = 7.4): 0.38212213
• Log P: 3.1860974
• 摩尔折射率: 84.6859 cm^3
• 极化性: 32.150192 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 2.9
• LOG S: -4.01
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3