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

• ChemBase编号: 389127
• 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)Cc1ncccc1)C(=O)N(Cc1sc2c(c1)cccc2)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccn1)Sc1nc2c([nH]1)cccc2)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C28H27N5OS2/c1-32(17-21-14-19-8-2-5-12-26(19)35-21)27(34)25-15-22(18-33(25)16-20-9-6-7-13-29-20)36-28-30-23-10-3-4-11-24(23)31-28/h2-14,22,25H,15-18H2,1H3,(H,30,31)/t22-,25+/m1/s1
• InChIKey: YWBGGCGBJHDFGB-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-2-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-2-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(1-benzothien-2-ylmethyl)-N-methyl-1-(2-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.435109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.121672
• LogD (pH = 7.4): 4.8782077
• Log P: 4.9048667
• 摩尔折射率: 145.0776 cm^3
• 极化性: 58.941013 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: -6.28
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7