[(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 332598
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: N1(C(=O)c2sc(cc2)COC)C[C@H]([C@H](C1)CO)CN(C)C
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]([C@H](C1)CO)CN(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-16(2)6-11-7-17(8-12(11)9-18)15(19)14-5-4-13(21-14)10-20-3/h4-5,11-12,18H,6-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: IHXFUWNGIDTGKS-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(dimethylamino)methyl]-1-[5-(methoxymethyl)thiophene-2-carbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-[(dimethylamino)methyl]-1-{[5-(methoxymethyl)-2-thienyl]carbonyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0468612
• LogD (pH = 7.4): -1.5641222
• Log P: 0.24658164
• 摩尔折射率: 85.0417 cm^3
• 极化性: 32.39018 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: -0.55
• LOG S: -2.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6