(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 827098
• 分子式: C28H27N5OS2
• 平均质量: 513.67688
• 单一同位素质量: 513.16570251
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1ccncc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccncc1)Sc1nc2c([nH]1)cccc2)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C28H27N5OS2/c1-32(17-21-14-20-6-2-5-9-26(20)35-21)27(34)25-15-22(18-33(25)16-19-10-12-29-13-11-19)36-28-30-23-7-3-4-8-24(23)31-28/h2-14,22,25H,15-18H2,1H3,(H,30,31)/t22-,25+/m1/s1
• InChIKey: CLJPTDDMXLWDBO-RDGATRHJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(1-benzothiophen-2-ylmethyl)-N-methyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-(4-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435257
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.267954
• LogD (pH = 7.4): 4.6674285
• Log P: 4.823395
• 摩尔折射率: 145.5998 cm^3
• 极化性: 58.939884 Å^3
• 极化表面积: 65.12 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: 5.02
• LOG S: -6.12
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7