(3S,4S)-1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 652099
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1cc(C(C)(C)C)ccc1O
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1cc(ccc1O)C(C)(C)C
• InChI: InChI=1S/C20H33N3O2/c1-20(2,3)16-5-6-18(24)15(11-16)12-22-13-17(19(25)14-22)23-9-7-21(4)8-10-23/h5-6,11,17,19,24-25H,7-10,12-14H2,1-4H3/t17-,19-/m0/s1
• InChIKey: HNHOZBHJBSTLBU-HKUYNNGSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[(5-tert-butyl-2-hydroxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(5-tert-butyl-2-hydroxybenzyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.52631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8964293
• LogD (pH = 7.4): 0.23327865
• Log P: 1.4726677
• 摩尔折射率: 102.9804 cm^3
• 极化性: 40.37968 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -0.6
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 4