(2S)-2-amino-4-[3-(carbamoylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

• ChemBase编号: 717572
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: n1(c(nc(n1)CC(=O)N)CC[C@@H](C(=O)O)N)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CC[C@@H](C(=O)O)N)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C17H21N5O3/c18-13(17(24)25)5-6-16-20-15(9-14(19)23)21-22(16)12-7-10-3-1-2-4-11(10)8-12/h1-4,12-13H,5-9,18H2,(H2,19,23)(H,24,25)/t13-/m0/s1
• InChIKey: TYWQBXZZUBIXOG-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-4-[3-(carbamoylmethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]butanoic acid
• IUPAC传统名: (2S)-2-amino-4-[5-(carbamoylmethyl)-2-(2,3-dihydro-1H-inden-2-yl)-1,2,4-triazol-3-yl]butanoic acid
• 别名: (2S)-2-amino-4-[3-(2-amino-2-oxoethyl)-1-(2,3-dihydro-1H-inden-2-yl)-1H-1,2,4-triazol-5-yl]butanoic acid

理论计算性质

JChem

• Acid pKa: 1.873064
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.720269
• LogD (pH = 7.4): -1.7231982
• Log P: -1.7202907
• 摩尔折射率: 102.3583 cm^3
• 极化性: 34.75378 Å^3
• 极化表面积: 137.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.28
• LOG S: -5.32
• 极化表面积: 137.12 Å^2
• 可自由旋转的化学键: 7