tert-butyl (5S)-5-methyl-1,4-diazepane-1-carboxylate

• ChemBase编号: 801176
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: C1N(CCN[C@H](C1)C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H]1NCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-9-5-7-13(8-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: SVMXIQUBNSPVCB-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (5S)-5-methyl-1,4-diazepane-1-carboxylate
• IUPAC传统名: tert-butyl (5S)-5-methyl-1,4-diazepane-1-carboxylate
• 别名: (S)-TERT-BUTYL 5-METHYL-1,4-DIAZEPANE-1-CARBOXYLATE

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8933415
• LogD (pH = 7.4): -0.29354048
• Log P: 1.030921
• 摩尔折射率: 59.7281 cm^3
• 极化性: 23.692034 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%