3-(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol

• ChemBase编号: 493976
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1sc(C#CCO)cc1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: OCC#Cc1ccc(s1)CN1C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• InChI: InChI=1S/C21H26N2O2S/c1-22(2)21-15-23(13-19-11-10-18(26-19)5-4-12-24)14-20(21)16-6-8-17(25-3)9-7-16/h6-11,20-21,24H,12-15H2,1-3H3/t20-,21+/m0/s1
• InChIKey: YOSOLZFVRVWBHB-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]methyl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.009596
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.503941
• LogD (pH = 7.4): 0.9725738
• Log P: 3.0887604
• 摩尔折射率: 105.2828 cm^3
• 极化性: 41.267834 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.17
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7