(2S,4S)-4-amino-N,N-diethyl-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidine-2-carboxamide

• ChemBase编号: 562123
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1n2c(=NCC2)sc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1csc2=NCCn12)N)CC
• InChI: InChI=1S/C16H25N5O2S/c1-3-19(4-2)15(23)13-7-11(17)9-21(13)14(22)8-12-10-24-16-18-5-6-20(12)16/h10-11,13H,3-9,17H2,1-2H3/t11-,13-/m0/s1
• InChIKey: MBOOZQHOVJNROD-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-N,N-diethyl-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N,N-diethyl-1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-N,N-diethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): -4.786311
• LogD (pH = 7.4): -2.9699376
• Log P: -1.2141818
• 摩尔折射率: 96.1402 cm^3
• 极化性: 36.69701 Å^3
• 极化表面积: 82.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 19.406702
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.93
• LOG S: -2.28
• 极化表面积: 82.24 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1