(2S,4S)-4-amino-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 318162
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C15H19N3O3/c16-11-6-13(15(20)21)18(8-11)14(19)10-5-9-3-1-2-4-12(9)17-7-10/h5,7,11,13H,1-4,6,8,16H2,(H,20,21)/t11-,13-/m0/s1
• InChIKey: MPNKKEGCFJAADB-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-L-proline

理论计算性质

JChem

• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.1173751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0859652
• LogD (pH = 7.4): -2.0464995
• Log P: -2.0448062
• 摩尔折射率: 76.1776 cm^3
• 极化性: 29.311768 Å^3

Provided by Chembridge

• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: -0.46
• LOG S: -2.23