(2S,4S)-4-amino-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase编号: 557767
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)c1cc2c(nc(s2)N)c(c1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)c1cc(C)c2c(c1)sc(n2)N)N)CC
• InChI: InChI=1S/C18H25N5O2S/c1-4-22(5-2)17(25)13-8-12(19)9-23(13)16(24)11-6-10(3)15-14(7-11)26-18(20)21-15/h6-7,12-13H,4-5,8-9,19H2,1-3H3,(H2,20,21)/t12-,13-/m0/s1
• InChIKey: LYZGJXMYRLHQLU-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-1-(2-amino-4-methyl-1,3-benzothiazole-6-carbonyl)-N,N-diethylpyrrolidine-2-carboxamide
• 别名: (4S)-4-amino-1-[(2-amino-4-methyl-1,3-benzothiazol-6-yl)carbonyl]-N,N-diethyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 16.779058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9957757
• LogD (pH = 7.4): -0.76259404
• Log P: 0.9753927
• 摩尔折射率: 102.6745 cm^3
• 极化性: 39.93756 Å^3
• 极化表面积: 105.55 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: 2
• Log P: -0.24
• LOG S: -3.04
• 极化表面积: 105.55 Å^2
• 可自由旋转的化学键: 4