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

• ChemBase编号: 693468
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: N1(C(=O)Cc2sccc2)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)Cc1cccs1
• InChI: InChI=1S/C14H22N2O2S/c1-15(2)7-11-8-16(9-12(11)10-17)14(18)6-13-4-3-5-19-13/h3-5,11-12,17H,6-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: AEVIHFQHZLPELP-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.074915
• LogD (pH = 7.4): -1.5921807
• Log P: 0.21853086
• 摩尔折射率: 77.7419 cm^3
• 极化性: 30.032 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 0.08
• LOG S: -2.64
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5