(2S,4R)-4-(3-fluoro-4-methylbenzamido)-1-(3-methylbut-2-en-1-yl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 371894
• 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)NC(C)C)C[C@@H](NC(=O)c2cc(c(cc2)C)F)C1)CC=C(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1ccc(c(c1)F)C)C
• InChI: InChI=1S/C21H30FN3O2/c1-13(2)8-9-25-12-17(11-19(25)21(27)23-14(3)4)24-20(26)16-7-6-15(5)18(22)10-16/h6-8,10,14,17,19H,9,11-12H2,1-5H3,(H,23,27)(H,24,26)/t17-,19+/m1/s1
• InChIKey: ATVIGQPCXNYSHQ-MJGOQNOKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6538078
• LogD (pH = 7.4): 2.8266814
• Log P: 2.911834
• 摩尔折射率: 106.7108 cm^3
• 极化性: 40.292576 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.46
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6