(3S,4S)-1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 704282
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: [C@@H]1(N2CCN(CC2)C)[C@H](CN(C1)Cc1cc(c(cc1)OCC)CC=C)O
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1C[C@@H]([C@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O2/c1-4-6-18-13-17(7-8-21(18)26-5-2)14-23-15-19(20(25)16-23)24-11-9-22(3)10-12-24/h4,7-8,13,19-20,25H,1,5-6,9-12,14-16H2,2-3H3/t19-,20-/m0/s1
• InChIKey: HLMHXCWNVXRSSY-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-ethoxy-3-(prop-2-en-1-yl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-(3-allyl-4-ethoxybenzyl)-4-(4-methylpiperazin-1-yl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.18482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.370253
• LogD (pH = 7.4): 0.86295325
• Log P: 2.3360212
• 摩尔折射率: 107.8327 cm^3
• 极化性: 42.136967 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.7
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7