(2S,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 633674
• 分子式: C27H26N4O4S2
• 平均质量: 534.64974
• 单一同位素质量: 534.13954733
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)Nc2ccc3c(c2)nc(s3)C)Sc2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C27H26N4O4S2/c1-16-29-20-11-18(6-7-24(20)36-16)30-27(32)21-12-19(37-25-5-3-4-8-28-25)14-31(21)13-17-9-22(33-2)26-23(10-17)34-15-35-26/h3-11,19,21H,12-15H2,1-2H3,(H,30,32)/t19-,21+/m1/s1
• InChIKey: BHVURWKUQISLRV-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-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): 3.2273962
• LogD (pH = 7.4): 4.189411
• Log P: 4.237152
• 摩尔折射率: 144.1959 cm^3
• 极化性: 56.756783 Å^3
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.94
• LOG S: -5.61
• 极化表面积: 85.81 Å^2
• 可自由旋转的化学键: 6