[(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 407261
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-2-3-15(22-12)16(20)18-9-13(14(10-18)11-19)8-17-4-6-21-7-5-17/h2-3,13-14,19H,4-11H2,1H3/t13-,14-/m1/s1
• InChIKey: SKQMLGMVXRAZKF-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methylthiophene-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-2-thienyl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9209551
• LogD (pH = 7.4): 0.49573705
• Log P: 0.6657258
• 摩尔折射率: 87.8213 cm^3
• 极化性: 33.42971 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.69
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4