4-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol

• ChemBase编号: 593776
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1sc(C#CC(O)(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C20H30N2O3S/c1-20(2,24)6-5-18-3-4-19(26-18)14-22-12-16(17(13-22)15-23)11-21-7-9-25-10-8-21/h3-4,16-17,23-24H,7-15H2,1-2H3/t16-,17-/m1/s1
• InChIKey: OVAAMMODSIRLQE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• IUPAC传统名: 4-(5-{[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)-2-methylbut-3-yn-2-ol
• 别名: 4-(5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol

理论计算性质

JChem

• Acid pKa: 13.642087
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7031887
• LogD (pH = 7.4): -0.5075315
• Log P: 1.1993548
• 摩尔折射率: 103.7248 cm^3
• 极化性: 40.877724 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -1.64
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7