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

• ChemBase编号: 644141
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(OCC(=C)C)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H31N3O2/c1-16(2)15-25-20-7-5-4-6-17(20)12-22-13-18(19(24)14-22)23-10-8-21(3)9-11-23/h4-7,18-19,24H,1,8-15H2,2-3H3/t18-,19-/m0/s1
• InChIKey: NCYKBSKLRHCREO-OALUTQOASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18481
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7165272
• LogD (pH = 7.4): 0.5158973
• Log P: 1.8552537
• 摩尔折射率: 102.2415 cm^3
• 极化性: 40.295506 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.29
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 6