[(3R,4R)-4-{[ethyl(methyl)amino]methyl}-1-(5-ethylthiophene-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 453394
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN(CC)C)cc(sc1)CC
• Canonical SMILES: CCN(C[C@@H]1CN(C[C@@H]1CO)C(=O)c1csc(c1)CC)C
• InChI: InChI=1S/C16H26N2O2S/c1-4-15-6-12(11-21-15)16(20)18-8-13(7-17(3)5-2)14(9-18)10-19/h6,11,13-14,19H,4-5,7-10H2,1-3H3/t13-,14-/m1/s1
• InChIKey: RGLFEVPDGDYKSU-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.35
• 极化表面积: 43.78 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8265706
• LogD (pH = 7.4): -0.52535826
• Log P: 1.5531635
• 摩尔折射率: 88.2353 cm^3
• 极化性: 33.42641 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6