4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine

• ChemBase编号: 405159
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@@H]([C@H](C1)c1ccc(cc1)OC)N
• InChI: InChI=1S/C16H20N4O2S/c1-18-16-19-14(9-23-16)15(21)20-7-12(13(17)8-20)10-3-5-11(22-2)6-4-10/h3-6,9,12-13H,7-8,17H2,1-2H3,(H,18,19)/t12-,13+/m1/s1
• InChIKey: IHLYNTUHTXJITG-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidine-1-carbonyl]-N-methyl-1,3-thiazol-2-amine
• 别名: 4-{[(3R*,4S*)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-N-methyl-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.207964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.828551
• LogD (pH = 7.4): -0.5243832
• Log P: 1.0795838
• 摩尔折射率: 90.9243 cm^3
• 极化性: 34.22692 Å^3
• 极化表面积: 80.48 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: -0.27
• LOG S: -2.7
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4