methyl (2S)-1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase编号: 454880
• 分子式: C22H26N4O3S
• 平均质量: 426.53184
• 单一同位素质量: 426.17256171
• SMILES: c1(c(n2c(n1)scc2)CN1[C@H](C(=O)OC)CCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C22H26N4O3S/c1-24(12-10-16-7-4-3-5-8-16)20(27)19-18(26-13-14-30-22(26)23-19)15-25-11-6-9-17(25)21(28)29-2/h3-5,7-8,13-14,17H,6,9-12,15H2,1-2H3/t17-/m0/s1
• InChIKey: HDTPYRARXRYQHF-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-1-({6-[methyl(2-phenylethyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)pyrrolidine-2-carboxylate
• 别名: methyl 1-[(6-{[methyl(2-phenylethyl)amino]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)methyl]-L-prolinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3827422
• LogD (pH = 7.4): 2.5898592
• Log P: 2.5932567
• 摩尔折射率: 127.94 cm^3
• 极化性: 44.408848 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -2.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7