N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrazine-2-carboxamide

• ChemBase编号: 628223
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: [C@@H]1(N(C[C@@H](NC(=O)c2nccnc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cnccn1)CC
• InChI: InChI=1S/C15H23N5O2/c1-4-20(5-2)15(22)13-8-11(10-19(13)3)18-14(21)12-9-16-6-7-17-12/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,18,21)/t11-,13-/m0/s1
• InChIKey: XLHIAESTLGUENE-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrazine-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]pyrazine-2-carboxamide
• 别名: N-{(3S,5S)-5-[(diethylamino)carbonyl]-1-methylpyrrolidin-3-yl}pyrazine-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 13.6167145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2317445
• LogD (pH = 7.4): -1.0730304
• Log P: -0.99112093
• 摩尔折射率: 82.8757 cm^3
• 极化性: 31.829426 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.17
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5