(3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 731093
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H](N2CCN(CC2)C)[C@H](C1)O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H33N3O3/c1-21(2,27)8-7-16-5-4-6-17(13-16)20(26)24-14-18(19(25)15-24)23-11-9-22(3)10-12-23/h4-6,13,18-19,25,27H,7-12,14-15H2,1-3H3/t18-,19-/m0/s1
• InChIKey: SXGQEURXFWEVGV-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-4-(4-methyl-1-piperazinyl)-3-pyrrolidinol

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.19
• LOG S: -2.23
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 2
• LogD (pH = 5.5): -1.2800295
• LogD (pH = 7.4): 0.46411046
• Log P: 1.0579413
• 摩尔折射率: 107.8916 cm^3
• 极化性: 41.6987 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.139598
• 质子受体: 5