methyl (2S,4R)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(dimethylamino)pyrrolidine-2-carboxylate

• ChemBase编号: 463016
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12nc(N3[C@@H](C[C@H](C3)N(C)C)C(=O)OC)sc1c(nn2C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1c1sc2c(n1)n(nc2C)C)N(C)C
• InChI: InChI=1S/C14H21N5O2S/c1-8-11-12(18(4)16-8)15-14(22-11)19-7-9(17(2)3)6-10(19)13(20)21-5/h9-10H,6-7H2,1-5H3/t9-,10+/m1/s1
• InChIKey: ICKLVIHLILLZAR-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(dimethylamino)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-4-(dimethylamino)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carboxylate
• 别名: methyl (4R)-4-(dimethylamino)-1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-L-prolinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3867961
• LogD (pH = 7.4): 0.3870714
• Log P: 1.2786888
• 摩尔折射率: 95.9123 cm^3
• 极化性: 32.779224 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -0.87
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4