tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

• ChemBase编号: 169949
• 分子式: C11H22N2O2
• 平均质量: 214.30458
• 单一同位素质量: 214.16812795
• SMILES: N1CCCN(C[C@@H]1C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H]1NCCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: GDTFCUXOVITPHU-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
• 别名: (3S)-Hexahydro-3-methyl-1H-1,4-diazepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; Hexahydro-2(S)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine

登记号

• CAS号: 194032-32-1
• PubChem SID: 162264081
• PubChem CID: 29981001

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.894542
• LogD (pH = 7.4): -0.2957232
• 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

理化性质

• 溶解度: Dichloromethane; Ethly Acetate; Methanol
• 外观: Yellow Oil