(2S,4R)-4-amino-N,N-diethyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 495268
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1[C@H](C(=O)N(CC)CC)C[C@H](C1)N
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1nc2n(c1)ccs2)N)CC
• InChI: InChI=1S/C15H21N5O2S/c1-3-18(4-2)14(22)12-7-10(16)8-20(12)13(21)11-9-19-5-6-23-15(19)17-11/h5-6,9-10,12H,3-4,7-8,16H2,1-2H3/t10-,12+/m1/s1
• InChIKey: ANNIKPZGWBIAPL-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N,N-diethyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N,N-diethyl-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N,N-diethyl-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 18.391834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2673895
• LogD (pH = 7.4): -2.0652711
• Log P: -0.3277234
• 摩尔折射率: 99.4713 cm^3
• 极化性: 33.468674 Å^3
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.04
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4