N-[(3R,4S)-4-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 540375
• 分子式: C16H24N4O2S
• 平均质量: 336.45236
• 单一同位素质量: 336.16199703
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)NC(=O)C)C2CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1sc(c(n1)C)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• InChI: InChI=1S/C16H24N4O2S/c1-4-17-16-18-9(2)14(23-16)15(22)20-7-12(11-5-6-11)13(8-20)19-10(3)21/h11-13H,4-8H2,1-3H3,(H,17,18)(H,19,21)/t12-,13+/m1/s1
• InChIKey: AXABRHFPDFWVFT-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidin-3-yl]acetamide
• 别名: N-((3R*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.910252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4247448
• LogD (pH = 7.4): 0.42492446
• Log P: 0.4249268
• 摩尔折射率: 90.6535 cm^3
• 极化性: 33.92442 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.52
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5