[(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate

• ChemBase编号: 285612
• 分子式: C20H24N2O7S
• 平均质量: 436.47876
• 单一同位素质量: 436.13042212
• SMILES: c1(c(S(=O)(=O)C)ccc(c1)C(=O)OCC(=O)NC12CC3CC(C1)CC(C2)C3)[N+](=O)[O-]
• Canonical SMILES: O=C(NC12CC3CC(C2)CC(C1)C3)COC(=O)c1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)C
• InChI: InChI=1S/C20H24N2O7S/c1-30(27,28)17-3-2-15(7-16(17)22(25)26)19(24)29-11-18(23)21-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,12-14H,4-6,8-11H2,1H3,(H,21,23)
• InChIKey: BTXTVUJWNPMQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
• IUPAC传统名: [(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate
• 别名: [(adamantan-1-yl)carbamoyl]methyl 4-methanesulfonyl-3-nitrobenzoate

登记号

• MDL号: MFCD04637528
• PubChem SID: 180671143
• PubChem CID: 5184800

理论计算性质

• Acid pKa: 13.057152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7431387
• LogD (pH = 7.4): 1.7431378
• Log P: 1.7431387
• 摩尔折射率: 107.8319 cm^3
• 极化性: 42.032707 Å^3
• 极化表面积: 135.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.968

产品相关信息

• 纯度: 95%