N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide

• ChemBase编号: 383148
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc(nc2)O)C1)Cc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccccc1)NC(=O)c1cnc(cn1)O
• InChI: InChI=1S/C19H23N5O3/c1-2-20-19(27)16-8-14(12-24(16)11-13-6-4-3-5-7-13)23-18(26)15-9-22-17(25)10-21-15/h3-7,9-10,14,16H,2,8,11-12H2,1H3,(H,20,27)(H,22,25)(H,23,26)/t14-,16-/m0/s1
• InChIKey: VGNFOYJBBWBWJZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-1-benzyl-5-(ethylcarbamoyl)pyrrolidin-3-yl]-5-hydroxypyrazine-2-carboxamide
• 别名: N-{(3S,5S)-1-benzyl-5-[(ethylamino)carbonyl]pyrrolidin-3-yl}-5-hydroxypyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.709054
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.69181937
• LogD (pH = 7.4): 0.37721288
• Log P: 0.44376037
• 摩尔折射率: 100.1374 cm^3
• 极化性: 38.345802 Å^3
• 极化表面积: 107.45 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: 6
• 质子供体: 3
• Log P: -0.26
• LOG S: -2.98
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6