(3S,4S)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 443860
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(c(cc1)OCC)CO)O)N1CCCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C18H28N2O3/c1-2-23-18-6-5-14(9-15(18)13-21)10-19-11-16(17(22)12-19)20-7-3-4-8-20/h5-6,9,16-17,21-22H,2-4,7-8,10-13H2,1H3/t16-,17-/m0/s1
• InChIKey: MXEWDGZSIGWBSD-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-[4-ethoxy-3-(hydroxymethyl)benzyl]-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.062955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3689485
• LogD (pH = 7.4): -0.91813457
• Log P: 1.0287787
• 摩尔折射率: 91.8522 cm^3
• 极化性: 35.92657 Å^3
• 极化表面积: 56.17 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: 2
• Log P: 0.2
• LOG S: -0.7
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6