tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate

• ChemBase编号: 309858
• 分子式: C10H20N4O2
• 平均质量: 228.2914
• 单一同位素质量: 228.1586259
• SMILES: N1(C(=N)N)CC(NC(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCN(C1)C(=N)N
• InChI: InChI=1S/C10H20N4O2/c1-10(2,3)16-9(15)13-7-4-5-14(6-7)8(11)12/h7H,4-6H2,1-3H3,(H3,11,12)(H,13,15)
• InChIKey: RCGGLICOFABLHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
• IUPAC传统名: tert-butyl N-(1-carbamimidoylpyrrolidin-3-yl)carbamate
• 别名: tert-butyl {1-[amino(imino)methyl]-3-pyrrolidinyl}carbamate

登记号

• MDL号: MFCD18917083

理论计算性质

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4693668
• LogD (pH = 7.4): -2.4670162
• Log P: -0.053938106
• 摩尔折射率: 71.3175 cm^3
• 极化性: 23.370033 Å^3
• 极化表面积: 91.44 Å^2