4-[(2S)-2-(methylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate

• ChemBase编号: 171617
• 分子式: C29H30N4O4S
• 平均质量: 530.6379
• 单一同位素质量: 530.19877646
• SMILES: c1(C[C@@H](C(=O)N2CCN(CC2)c2ccccc2)NC)ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2
• Canonical SMILES: CN[C@H](C(=O)N1CCN(CC1)c1ccccc1)Cc1ccc(cc1)OS(=O)(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C29H30N4O4S/c1-30-27(29(34)33-18-16-32(17-19-33)24-7-3-2-4-8-24)20-22-10-12-25(13-11-22)37-38(35,36)28-9-5-6-23-21-31-15-14-26(23)28/h2-15,21,27,30H,16-20H2,1H3/t27-/m0/s1
• InChIKey: NXMWYNHVTRXLKA-MHZLTWQESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S)-2-(methylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
• IUPAC传统名: 4-[(2S)-2-(methylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl isoquinoline-5-sulfonate
• 别名: 1-[(S)-O-(5-Isoquinolinesulfonyl)-N-methyltyrosyl]-4-phenyl-piperazine

登记号

• PubChem SID: 164227527
• PubChem CID: 71431287

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.99479383
• LogD (pH = 7.4): 2.634339
• Log P: 3.877475
• 摩尔折射率: 147.2308 cm^3
• 极化性: 58.808468 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Pale Yellow Solid