(2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[4-(methylsulfanyl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 627589
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ccc(SC)cc2)C1)CC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CC=C(C)C)NC(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H29N3O2S/c1-5-21-20(25)18-12-16(13-23(18)11-10-14(2)3)22-19(24)15-6-8-17(26-4)9-7-15/h6-10,16,18H,5,11-13H2,1-4H3,(H,21,25)(H,22,24)/t16-,18-/m0/s1
• InChIKey: WWXFWXFXWKCVNT-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[4-(methylsulfanyl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-[4-(methylsulfanyl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-1-(3-methylbut-2-en-1-yl)-4-{[4-(methylthio)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.835698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2192832
• LogD (pH = 7.4): 2.384069
• Log P: 2.4673529
• 摩尔折射率: 109.7933 cm^3
• 极化性: 41.907574 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.7
• LOG S: -4.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7