4-[2-({5-[(5-carboxypentyl)carbamoyl]pentyl}carbamoyl)ethyl]-2,2-difluoro-10,12-dimethyl-1λ5,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

• ChemBase编号: 162685
• 分子式: C26H37BF2N4O4
• 平均质量: 518.4041864
• 单一同位素质量: 518.28759252
• SMILES: [B-]1(n2c(C=C3C(=CC(=[N+]13)C)C)ccc2CCC(=O)NCCCCCC(=O)NCCCCCC(=O)O)(F)F
• Canonical SMILES: O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(C)C=C(C1=C2)C)NCCCCCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C26H37BF2N4O4/c1-19-17-20(2)32-23(19)18-22-12-11-21(33(22)27(32,28)29)13-14-25(35)31-16-7-3-5-9-24(34)30-15-8-4-6-10-26(36)37/h11-12,17-18H,3-10,13-16H2,1-2H3,(H,30,34)(H,31,35)(H,36,37)
• InChIKey: AWXCWVHYAPBYQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-({5-[(5-carboxypentyl)carbamoyl]pentyl}carbamoyl)ethyl]-2,2-difluoro-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• IUPAC传统名: 4-[2-({5-[(5-carboxypentyl)carbamoyl]pentyl}carbamoyl)ethyl]-2,2-difluoro-10,12-dimethyl-1λ^5,3-diaza-2-boratricyclo[7.3.0.0^3,^7]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide
• 别名: α-Bodipyethyl-ω-formic Acid-di(N-pentyl Formamide)

登记号

• PubChem SID: 162256820
• PubChem CID: 71314185

理论计算性质

• Acid pKa: 4.47188
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1982083
• LogD (pH = 7.4): -2.1693654
• Log P: -2.787974
• 摩尔折射率: 140.9201 cm^3
• 极化性: 52.42188 Å^3
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Dark Red Solid