4-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 768456
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c12nc(sc1c(nn2C)C)N1[C@H](C(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1c1sc2c(n1)n(nc2C)C)N1CCOCC1
• InChI: InChI=1S/C15H21N5O2S/c1-10-12-13(18(2)17-10)16-15(23-12)20-5-3-4-11(20)14(21)19-6-8-22-9-7-19/h11H,3-9H2,1-2H3/t11-/m0/s1
• InChIKey: QCPPSKKNYWTCIP-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S)-1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}pyrrolidine-2-carbonyl]morpholine
• 别名: 1,3-dimethyl-5-[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]-1H-pyrazolo[3,4-d][1,3]thiazole (non-preferred name)

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.99357164
• LogD (pH = 7.4): 0.9936538
• Log P: 0.99365485
• 摩尔折射率: 98.7886 cm^3
• 极化性: 33.51418 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 19.006598
• 质子受体: 5

Provided by Chembridge

• 质子供体: 0
• Log P: 0.36
• LOG S: -1.95
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4