N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 389424
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N[C@@H]1C[C@H](N(C1)C)CO)c2
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C14H18N4O3/c1-18-6-9(5-10(18)7-19)15-13(20)8-2-3-11-12(4-8)17-14(21)16-11/h2-4,9-10,19H,5-7H2,1H3,(H,15,20)(H2,16,17,21)/t9-,10+/m1/s1
• InChIKey: DQTHEHNITICCKK-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-1,3-dihydro-1,3-benzodiazole-5-carboxamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.508994
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.7514107
• LogD (pH = 7.4): -1.0136917
• Log P: -0.44376284
• 摩尔折射率: 80.5181 cm^3
• 极化性: 29.115816 Å^3
• 极化表面积: 93.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.08
• LOG S: -2.7
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 3