2-amino-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 349358
• 分子式: C15H25N5O2S
• 平均质量: 339.4563
• 单一同位素质量: 339.17289607
• SMILES: c1(c(nc(s1)N)C)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1sc(nc1C)N)CC
• InChI: InChI=1S/C15H25N5O2S/c1-5-20(6-2)14(22)11-7-10(8-19(11)4)18-13(21)12-9(3)17-15(16)23-12/h10-11H,5-8H2,1-4H3,(H2,16,17)(H,18,21)/t10-,11+/m1/s1
• InChIKey: CSWMVTRVJOZVGU-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-4-methyl-1,3-thiazole-5-carboxamide
• 别名: (4R)-4-{[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]amino}-N,N-diethyl-1-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.50814
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2711688
• LogD (pH = 7.4): -0.22395983
• Log P: -0.1637
• 摩尔折射率: 91.3192 cm^3
• 极化性: 34.33747 Å^3
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.49
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5