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

• ChemBase编号: 645385
• 分子式: C21H30N2O2
• 平均质量: 342.4751
• 单一同位素质量: 342.23072821
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(cc1)OCC=C)CC=C)O)N1CCCC1
• Canonical SMILES: C=CCOc1ccc(cc1CC=C)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H30N2O2/c1-3-7-18-13-17(8-9-21(18)25-12-4-2)14-22-15-19(20(24)16-22)23-10-5-6-11-23/h3-4,8-9,13,19-20,24H,1-2,5-7,10-12,14-16H2/t19-,20-/m0/s1
• InChIKey: IUFOWCBWKFNVGA-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[3-(prop-2-en-1-yl)-4-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[3-allyl-4-(allyloxy)benzyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.185083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15864459
• LogD (pH = 7.4): 1.2981153
• Log P: 3.269141
• 摩尔折射率: 103.7377 cm^3
• 极化性: 40.376053 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8