(2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 370485
• 分子式: C30H39N5OS
• 平均质量: 517.72856
• 单一同位素质量: 517.28753189
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@@H](C1)NCc1ccc(SC)cc1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NCc1ccc(cc1)SC)CC
• InChI: InChI=1S/C30H39N5OS/c1-4-34(5-2)27-12-8-24(9-13-27)21-35-22-26(32-19-23-10-14-28(37-3)15-11-23)17-29(35)30(36)33-20-25-7-6-16-31-18-25/h6-16,18,26,29,32H,4-5,17,19-22H2,1-3H3,(H,33,36)/t26-,29-/m0/s1
• InChIKey: OABWYSKJXLBBDA-WNJJXGMVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-{[4-(diethylamino)phenyl]methyl}-4-({[4-(methylsulfanyl)phenyl]methyl}amino)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-1-[4-(diethylamino)benzyl]-4-{[4-(methylthio)benzyl]amino}-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.061302
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.63736653
• LogD (pH = 7.4): 2.4967883
• Log P: 4.286265
• 摩尔折射率: 156.1935 cm^3
• 极化性: 60.298187 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.9
• LOG S: -5.21
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 8