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

• ChemBase编号: 514281
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C16H24N2O3S/c19-11-15-10-18(16(20)7-13-1-6-22-12-13)9-14(15)8-17-2-4-21-5-3-17/h1,6,12,14-15,19H,2-5,7-11H2/t14-,15-/m1/s1
• InChIKey: UNERDNUARJECFM-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]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: [(3R*,4R*)-4-(4-morpholinylmethyl)-1-(3-thienylacetyl)-3-pyrrolidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.785585
• LogD (pH = 7.4): -0.32597098
• Log P: -0.132409
• 摩尔折射率: 87.0323 cm^3
• 极化性: 33.698196 Å^3
• 极化表面积: 53.01 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: 1
• Log P: -0.32
• LOG S: -2.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5