(2S,4S)-4-amino-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 711122
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: N[C@H]1C[C@H](N(C1)CC(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H22N2O2/c20-16-11-18(19(22)23)21(12-16)13-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16-18H,11-13,20H2,(H,22,23)/t16-,18-/m0/s1
• InChIKey: JCPMRTVEZHXCKZ-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-(2,2-diphenylethyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-(2,2-diphenylethyl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.8519748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0040271
• LogD (pH = 7.4): -0.4373491
• Log P: -0.16186967
• 摩尔折射率: 90.2686 cm^3
• 极化性: 35.578213 Å^3
• 极化表面积: 66.56 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -5.53
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5