(2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 315535
• 分子式: C26H27N3O2S3
• 平均质量: 509.70648
• 单一同位素质量: 509.12654012
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@@H](C1)Sc1ccc(cc1)OC)Cc1sc(cc1)C
• Canonical SMILES: COc1ccc(cc1)S[C@H]1C[C@H](N(C1)Cc1ccc(s1)C)C(=O)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C26H27N3O2S3/c1-16-4-8-21(32-16)14-29-15-22(34-20-9-6-19(31-3)7-10-20)13-24(29)26(30)28-18-5-11-25-23(12-18)27-17(2)33-25/h4-12,22,24H,13-15H2,1-3H3,(H,28,30)/t22-,24-/m0/s1
• InChIKey: ZITSQFFBQCIGPX-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(4-methoxyphenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-methoxyphenyl)thio]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6368232
• LogD (pH = 7.4): 5.335998
• Log P: 5.795876
• 摩尔折射率: 142.2186 cm^3
• 极化性: 55.579765 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 6.55
• LOG S: -6.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6