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

• ChemBase编号: 691489
• 分子式: C14H22N2O2S
• 平均质量: 282.40168
• 单一同位素质量: 282.14019895
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(C)C)cc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN(C)C)C(=O)c1csc(c1)C
• InChI: InChI=1S/C14H22N2O2S/c1-10-4-11(9-19-10)14(18)16-6-12(5-15(2)3)13(7-16)8-17/h4,9,12-13,17H,5-8H2,1-3H3/t12-,13-/m1/s1
• InChIKey: DRXXPYHMQYYSCP-CHWSQXEVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.541656
• LogD (pH = 7.4): -1.0589172
• Log P: 0.7517869
• 摩尔折射率: 78.9627 cm^3
• 极化性: 29.753391 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4