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

• ChemBase编号: 315749
• 分子式: C29H28N4O2S
• 平均质量: 496.62322
• 单一同位素质量: 496.19329716
• SMILES: N1([C@H](C(=O)N(Cc2cocc2)C)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc2c1cccc2)Sc1nc2c([nH]1)cccc2)N(Cc1cocc1)C
• InChI: InChI=1S/C29H28N4O2S/c1-32(16-20-13-14-35-19-20)28(34)27-15-23(36-29-30-25-11-4-5-12-26(25)31-29)18-33(27)17-22-9-6-8-21-7-2-3-10-24(21)22/h2-14,19,23,27H,15-18H2,1H3,(H,30,31)/t23-,27+/m1/s1
• InChIKey: RDBPQDKUDBVAEE-KCWPFWIISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(furan-3-ylmethyl)-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(furan-3-ylmethyl)-N-methyl-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(1H-benzimidazol-2-ylthio)-N-(3-furylmethyl)-N-methyl-1-(1-naphthylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.437872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4770942
• LogD (pH = 7.4): 4.260827
• Log P: 5.1623254
• 摩尔折射率: 143.5961 cm^3
• 极化性: 58.06291 Å^3
• 极化表面积: 65.37 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: 5.84
• LOG S: -5.52
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 7