(3S,4S)-1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 742651
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@H]1([C@H](CN(C1)Cc1oc(cc1)c1ccc(cc1)OCC)O)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)c1ccc(o1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H28N2O3/c1-2-25-17-7-5-16(6-8-17)21-10-9-18(26-21)13-22-14-19(20(24)15-22)23-11-3-4-12-23/h5-10,19-20,24H,2-4,11-15H2,1H3/t19-,20-/m0/s1
• InChIKey: FDNWEWFEQIIHJR-PMACEKPBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[5-(4-ethoxyphenyl)furan-2-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[5-(4-ethoxyphenyl)-2-furyl]methyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• 极化性: 41.300777 Å^3
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.184904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9153986
• LogD (pH = 7.4): 0.7264615
• Log P: 2.4236016
• 摩尔折射率: 102.4409 cm^3

Provided by Chembridge

• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.81