2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}-2-phenylacetic acid

• ChemBase编号: 88880
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCN(CC1)C(c1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C18H26N2O4/c1-18(2,3)24-17(23)20-11-7-10-19(12-13-20)15(16(21)22)14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)
• InChIKey: KRXIEAOYUVMROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}-2-phenylacetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl](phenyl)acetic acid
• 别名: [4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl](phenyl)acetic acid

登记号

• MDL号: MFCD07776859
• PubChem SID: 162075778
• PubChem CID: 44119422

理论计算性质

• Acid pKa: 1.1666381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31518674
• LogD (pH = 7.4): -0.33944273
• Log P: -0.31500292
• 摩尔折射率: 91.0465 cm^3
• 极化性: 35.646694 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true