3-{5-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 830226
• 分子式: C23H29ClN2O2S
• 平均质量: 433.00656
• 单一同位素质量: 432.16382686
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)CNCc1scc(C#CCO)c1)(CO)C)CC
• Canonical SMILES: CCN1[C@H]([C@H](C[C@@]1(C)CO)CNCc1scc(c1)C#CCO)c1ccc(cc1)Cl
• InChI: InChI=1S/C23H29ClN2O2S/c1-3-26-22(18-6-8-20(24)9-7-18)19(12-23(26,2)16-28)13-25-14-21-11-17(15-29-21)5-4-10-27/h6-9,11,15,19,22,25,27-28H,3,10,12-14,16H2,1-2H3/t19-,22+,23+/m1/s1
• InChIKey: OKQCSMCIFVFMKB-OIBXWCBGSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[({[(2R,3R,5S)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methylpyrrolidin-3-yl]methyl}amino)methyl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[({[(2R*,3R*,5S*)-2-(4-chlorophenyl)-1-ethyl-5-(hydroxymethyl)-5-methyl-3-pyrrolidinyl]methyl}amino)methyl]-3-thienyl}-2-propyn-1-ol

理论计算性质

JChem

• Acid pKa: 14.01013
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4309987
• LogD (pH = 7.4): 1.1115241
• Log P: 3.6306996
• 摩尔折射率: 118.6499 cm^3
• 极化性: 46.82398 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.4
• LOG S: -4.23
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8