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

• ChemBase编号: 489684
• 分子式: C13H21NO2
• 平均质量: 223.31134
• 单一同位素质量: 223.15722892
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1C1CC1)C1CCCC1
• InChI: InChI=1S/C13H21NO2/c15-13(16)12-8-14(10-3-1-2-4-10)7-11(12)9-5-6-9/h9-12H,1-8H2,(H,15,16)/t11-,12+/m0/s1
• InChIKey: YIRUSRMADYOBLP-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7786205
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77544093
• LogD (pH = 7.4): -0.7688075
• Log P: -0.76890415
• 摩尔折射率: 61.8472 cm^3
• 极化性: 24.52712 Å^3
• 极化表面积: 40.54 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: 2.28
• LOG S: -4.85
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3