1-[(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea

• ChemBase编号: 564774
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(C(=O)N2C[C@H]([C@H](NC(=O)N(C)C)C2)C(C)C)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1C[C@H]([C@@H](C1)NC(=O)N(C)C)C(C)C)N
• InChI: InChI=1S/C16H27N5O2S/c1-6-11-13(24-15(17)18-11)14(22)21-7-10(9(2)3)12(8-21)19-16(23)20(4)5/h9-10,12H,6-8H2,1-5H3,(H2,17,18)(H,19,23)/t10-,12+/m0/s1
• InChIKey: JCJVBGUFJGEEAI-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-(propan-2-yl)pyrrolidin-3-yl]-3,3-dimethylurea
• IUPAC传统名: 1-[(3S,4R)-1-(2-amino-4-ethyl-1,3-thiazole-5-carbonyl)-4-isopropylpyrrolidin-3-yl]-3,3-dimethylurea
• 别名: N'-{(3S*,4R*)-1-[(2-amino-4-ethyl-1,3-thiazol-5-yl)carbonyl]-4-isopropyl-3-pyrrolidinyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.820342
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0424751
• LogD (pH = 7.4): 1.0444577
• Log P: 1.0444831
• 摩尔折射率: 95.3107 cm^3
• 极化性: 35.793907 Å^3
• 极化表面积: 91.56 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: 3
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.32
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 4