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

• ChemBase编号: 88882
• 分子式: C16H24N2O4S
• 平均质量: 340.43776
• 单一同位素质量: 340.14567826
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1cccs1)C(=O)O
• Canonical SMILES: O=C(N1CCCN(CC1)C(c1cccs1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C16H24N2O4S/c1-16(2,3)22-15(21)18-8-5-7-17(9-10-18)13(14(19)20)12-6-4-11-23-12/h4,6,11,13H,5,7-10H2,1-3H3,(H,19,20)
• InChIKey: UOTHVHCXBJCCAF-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-(thiophen-2-yl)acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl](thiophen-2-yl)acetic acid
• 别名: [4-(tert-Butoxycarbonyl)-1,4-diazepan-1-yl][2-thienyl]acetic acid

登记号

• MDL号: MFCD04115162
• PubChem SID: 162075780
• PubChem CID: 44119424

理论计算性质

• Acid pKa: 1.4789551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39532825
• LogD (pH = 7.4): -0.4270454
• Log P: -0.39511156
• 摩尔折射率: 87.9364 cm^3
• 极化性: 34.35653 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