1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 387374
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)N1C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C20H28N4O2/c1-14-16(15-5-3-4-6-17(15)21-14)11-20(26)24-12-18(19(25)13-24)23-9-7-22(2)8-10-23/h3-6,18-19,21,25H,7-13H2,1-2H3/t18-,19-/m0/s1
• InChIKey: FKDXMSDJGOXADN-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-2-(2-methyl-1H-indol-3-yl)ethanone
• 别名: (3S*,4S*)-1-[(2-methyl-1H-indol-3-yl)acetyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.162159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6977603
• LogD (pH = 7.4): 0.052622873
• Log P: 0.6733982
• 摩尔折射率: 102.9503 cm^3
• 极化性: 40.978733 Å^3
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.96
• 极化表面积: 62.81 Å^2
• 可自由旋转的化学键: 3