1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase编号: 443054
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)O
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)O)C(=O)Cc1cccs1
• InChI: InChI=1S/C17H26N2O3S/c20-12-14-11-19(17(22)8-16-2-1-7-23-16)10-13(14)9-18-5-3-15(21)4-6-18/h1-2,7,13-15,20-21H,3-6,8-12H2/t13-,14-/m1/s1
• InChIKey: YSXVCXFHRNWURN-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(thiophen-2-yl)ethanone
• 别名: 1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(2-thienylacetyl)pyrrolidin-3-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.981174
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5678031
• LogD (pH = 7.4): -1.9022663
• Log P: -0.46340954
• 摩尔折射率: 91.4662 cm^3
• 极化性: 35.464176 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.54
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5