(2S,4S)-4-{4-[(adamantan-1-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 566977
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1n(cc(n1)CNC(=O)C12CC3CC(C1)CC(C2)C3)[C@H]1C[C@H](NC1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C19H27N5O3/c25-17(26)16-4-15(9-20-16)24-10-14(22-23-24)8-21-18(27)19-5-11-1-12(6-19)3-13(2-11)7-19/h10-13,15-16,20H,1-9H2,(H,21,27)(H,25,26)/t11?,12?,13?,15-,16-,19?/m0/s1
• InChIKey: XBEXKPRHDDWRKN-INTQVKCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-{4-[(adamantan-1-ylformamido)methyl]-1H-1,2,3-triazol-1-yl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-{4-[(adamantan-1-ylformamido)methyl]-1,2,3-triazol-1-yl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-(4-{[(1-adamantylcarbonyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-L-proline

理论计算性质

JChem

• Acid pKa: 1.2870947
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5483202
• LogD (pH = 7.4): -1.5486702
• Log P: -1.5483149
• 摩尔折射率: 107.5789 cm^3
• 极化性: 37.96377 Å^3
• 极化表面积: 109.14 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: 6
• 质子供体: 3
• Log P: 0.2
• LOG S: -5.47
• 极化表面积: 109.14 Å^2
• 可自由旋转的化学键: 5