(3S,4S)-4-(dimethylamino)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 666327
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: n12c(C(=O)N3C[C@@H]([C@H](C3)O)N(C)C)csc1nc(c2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2n(c1)c(cs2)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C19H22N4O3S/c1-21(2)15-9-22(10-17(15)24)18(25)16-11-27-19-20-14(8-23(16)19)12-5-4-6-13(7-12)26-3/h4-8,11,15,17,24H,9-10H2,1-3H3/t15-,17-/m0/s1
• InChIKey: XPOZQTSYCKKTAW-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-{[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.166103
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5319177
• LogD (pH = 7.4): 0.24262004
• Log P: 1.1632004
• 摩尔折射率: 115.1719 cm^3
• 极化性: 40.758347 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 0.63
• LOG S: -2.56
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4