1-cyclopropyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 539652
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(C(=O)N[C@@H]2C[C@H](N(C2)CC=C(C)C)C(=O)NCC)ccc1)C1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1cccn1C1CC1
• InChI: InChI=1S/C20H30N4O2/c1-4-21-19(25)18-12-15(13-23(18)11-9-14(2)3)22-20(26)17-6-5-10-24(17)16-7-8-16/h5-6,9-10,15-16,18H,4,7-8,11-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,18+/m1/s1
• InChIKey: YQESUJUWFMRABA-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[(3R,5S)-5-(ethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]pyrrole-2-carboxamide
• 别名: (4R)-4-{[(1-cyclopropyl-1H-pyrrol-2-yl)carbonyl]amino}-N-ethyl-1-(3-methylbut-2-en-1-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.295354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27747303
• LogD (pH = 7.4): 1.444471
• Log P: 1.5282615
• 摩尔折射率: 103.7786 cm^3
• 极化性: 39.452988 Å^3
• 极化表面积: 66.37 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: 0.74
• LOG S: -2.45
• 极化表面积: 66.37 Å^2
• 可自由旋转的化学键: 7