N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 669721
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2ncc(nc2)O)C1)CC=C(C)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC=C(C)C)NC(=O)c1cnc(cn1)O)CC
• InChI: InChI=1S/C19H29N5O3/c1-5-23(6-2)19(27)16-9-14(12-24(16)8-7-13(3)4)22-18(26)15-10-21-17(25)11-20-15/h7,10-11,14,16H,5-6,8-9,12H2,1-4H3,(H,21,25)(H,22,26)/t14-,16+/m1/s1
• InChIKey: BVAZDRMLHBDEAY-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(diethylcarbamoyl)-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-[(3R,5S)-5-[(diethylamino)carbonyl]-1-(3-methylbut-2-en-1-yl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.709209
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6239417
• LogD (pH = 7.4): 0.56857526
• Log P: 0.66101736
• 摩尔折射率: 104.2883 cm^3
• 极化性: 39.56172 Å^3
• 极化表面积: 98.66 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: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.7
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 7