N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide

• ChemBase编号: 627553
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C16H19N3OS/c1-9-14(21-10(2)18-9)8-15(20)19-13-7-11-5-3-4-6-12(11)16(13)17/h3-6,13,16H,7-8,17H2,1-2H3,(H,19,20)/t13-,16-/m0/s1
• InChIKey: JXYHESQHHQVHRJ-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• IUPAC传统名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(dimethyl-1,3-thiazol-5-yl)acetamide
• 别名: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.252374
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6583843
• LogD (pH = 7.4): -0.17406909
• Log P: 1.1603066
• 摩尔折射率: 83.3216 cm^3
• 极化性: 32.421734 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.06
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 3