1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 552522
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: N1(C(=O)CCc2sccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCc1cccs1
• InChI: InChI=1S/C17H26N2O3S/c20-13-15-12-19(17(21)4-3-16-2-1-9-23-16)11-14(15)10-18-5-7-22-8-6-18/h1-2,9,14-15,20H,3-8,10-13H2/t14-,15-/m1/s1
• InChIKey: FXLQPAYGZOYUKM-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: {(3R*,4R*)-4-(4-morpholinylmethyl)-1-[3-(2-thienyl)propanoyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2085772
• LogD (pH = 7.4): 0.25103706
• Log P: 0.4445991
• 摩尔折射率: 91.5714 cm^3
• 极化性: 35.53505 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.14
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6