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

• ChemBase编号: 353460
• 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)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)Nc2ccc3c(c2)nc(s3)C)Sc2ccccn2)cc(c1OC)OC
• InChI: InChI=1S/C28H30N4O4S2/c1-17-30-21-13-19(8-9-25(21)37-17)31-28(33)22-14-20(38-26-7-5-6-10-29-26)16-32(22)15-18-11-23(34-2)27(36-4)24(12-18)35-3/h5-13,20,22H,14-16H2,1-4H3,(H,31,33)/t20-,22+/m1/s1
• InChIKey: OVUHZLHHEBJXFZ-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-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-1-(3,4,5-trimethoxybenzyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904765
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.2552788
• LogD (pH = 7.4): 4.2468176
• Log P: 4.2985764
• 摩尔折射率: 151.3554 cm^3
• 极化性: 59.326385 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: 4.68
• LOG S: -5.8
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6