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

• ChemBase编号: 709539
• 分子式: C28H30N4O4S2
• 平均质量: 550.6922
• 单一同位素质量: 550.17084746
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1)OC
• InChI: InChI=1S/C28H30N4O4S2/c1-17-30-21-12-19(8-9-26(21)37-17)31-28(33)22-13-20(38-27-7-5-6-10-29-27)16-32(22)15-18-11-24(35-3)25(36-4)14-23(18)34-2/h5-12,14,20,22H,13,15-16H2,1-4H3,(H,31,33)/t20-,22+/m1/s1
• InChIKey: VJALBFBGWMEDDR-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904763
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4045174
• LogD (pH = 7.4): 4.2627406
• Log P: 4.2985764
• 摩尔折射率: 151.3554 cm^3
• 极化性: 59.324184 Å^3
• 极化表面积: 85.81 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: 7
• 质子供体: 1
• Log P: 5.03
• LOG S: -5.7
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6