(3S,4S)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid

• ChemBase编号: 786503
• 分子式: C16H25NO3
• 平均质量: 279.3746
• 单一同位素质量: 279.18344367
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC1CCCC1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)CCC1CCCC1
• InChI: InChI=1S/C16H25NO3/c18-15(8-5-11-3-1-2-4-11)17-9-13(12-6-7-12)14(10-17)16(19)20/h11-14H,1-10H2,(H,19,20)/t13-,14+/m0/s1
• InChIKey: PEHJZCBFIWBIEE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(3-cyclopentylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-(3-cyclopentylpropanoyl)-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.58
• 极化表面积: 57.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 4.383761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98986006
• LogD (pH = 7.4): -0.76402014
• Log P: 2.1364517
• 摩尔折射率: 75.4825 cm^3
• 极化性: 29.75193 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5