(2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 836910
• 分子式: C28H30N4O3S2
• 平均质量: 534.6928
• 单一同位素质量: 534.17593284
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc(c(cc1)OC)OCC
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C28H30N4O3S2/c1-4-35-25-13-19(8-10-24(25)34-3)16-32-17-21(37-27-7-5-6-12-29-27)15-23(32)28(33)31-20-9-11-26-22(14-20)30-18(2)36-26/h5-14,21,23H,4,15-17H2,1-3H3,(H,31,33)/t21-,23+/m1/s1
• InChIKey: GKQASLDSNYBUIR-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-(3-ethoxy-4-methoxybenzyl)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5881193
• LogD (pH = 7.4): 4.7341633
• Log P: 4.8130555
• 摩尔折射率: 149.6408 cm^3
• 极化性: 58.64749 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.58
• LOG S: -5.79
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6