(3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 472021
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1)C[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H22N2O2/c20-17(21)16-10-19(9-15-12-6-18-7-13(12)15)8-14(16)11-4-2-1-3-5-11/h1-5,12-16,18H,6-10H2,(H,20,21)/t12-,13+,14-,15+,16+/m0/s1
• InChIKey: AJGGMWNBVNOYME-ZVDSWSACSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(1R*,5S*,6r)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6022363
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.9926815
• LogD (pH = 7.4): -4.197546
• Log P: -1.7651994
• 摩尔折射率: 81.095 cm^3
• 极化性: 31.960268 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.33
• LOG S: -4.5
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4