(2S)-N-[3-(carbamoylamino)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 547844
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: C(=O)(N1[C@H](COC)CCC1)Nc1cc(NC(=O)N)ccc1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Nc1cccc(c1)NC(=O)N
• InChI: InChI=1S/C14H20N4O3/c1-21-9-12-6-3-7-18(12)14(20)17-11-5-2-4-10(8-11)16-13(15)19/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,20)(H3,15,16,19)/t12-/m0/s1
• InChIKey: AQPQREYKOMSSBL-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(carbamoylamino)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[3-(carbamoylamino)phenyl]-2-(methoxymethyl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-{3-[(aminocarbonyl)amino]phenyl}-2-(methoxymethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.939215
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6475166
• LogD (pH = 7.4): 0.6475155
• Log P: 0.64751667
• 摩尔折射率: 81.1855 cm^3
• 极化性: 29.73554 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.74
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 4