(2S,4S)-N-ethyl-4-(5-fluoro-2-methylbenzamido)-1-(4-methylpent-3-en-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 478755
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2c(ccc(c2)F)C)C1)CCC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1cc(F)ccc1C
• InChI: InChI=1S/C21H30FN3O2/c1-5-23-21(27)19-12-17(13-25(19)10-6-7-14(2)3)24-20(26)18-11-16(22)9-8-15(18)4/h7-9,11,17,19H,5-6,10,12-13H2,1-4H3,(H,23,27)(H,24,26)/t17-,19-/m0/s1
• InChIKey: XHJGSOUHXNQNNV-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(5-fluoro-2-methylbenzamido)-1-(4-methylpent-3-en-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-fluoro-2-methylbenzamido)-1-(4-methylpent-3-en-1-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(5-fluoro-2-methylbenzoyl)amino]-1-(4-methylpent-3-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.506478
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92622346
• LogD (pH = 7.4): 2.5017881
• Log P: 2.7839203
• 摩尔折射率: 107.047 cm^3
• 极化性: 40.291862 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: 3.59
• LOG S: -5.0
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7