(2S,4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(4-phenylphenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 425125
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@@H](C1)Sc1ncccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)Sc1ccccn1)NCc1nonc1C
• InChI: InChI=1S/C27H27N5O2S/c1-19-24(31-34-30-19)16-29-27(33)25-15-23(35-26-9-5-6-14-28-26)18-32(25)17-20-10-12-22(13-11-20)21-7-3-2-4-8-21/h2-14,23,25H,15-18H2,1H3,(H,29,33)/t23-,25-/m0/s1
• InChIKey: NCRFNEICWGPCFC-ZCYQVOJMSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(4-phenylphenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-[(4-phenylphenyl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-(4-biphenylylmethyl)-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

Provided by Chembridge

• Log P: 4.44
• LOG S: -5.09
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 139.0847 cm^3
• 极化性: 54.397068 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.971363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0747278
• LogD (pH = 7.4): 3.4932687
• Log P: 3.6641169