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

• ChemBase编号: 371950
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)cc(sc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1csc(c1)C
• InChI: InChI=1S/C16H24N2O3S/c1-12-6-13(11-22-12)16(20)18-8-14(15(9-18)10-19)7-17-2-4-21-5-3-17/h6,11,14-15,19H,2-5,7-10H2,1H3/t14-,15-/m1/s1
• InChIKey: CPKBRQRCSDZWOQ-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-(5-methylthiophene-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-(5-methylthiophene-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[(5-methyl-3-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): -1.0748369
• LogD (pH = 7.4): 0.35596007
• Log P: 0.53328645
• 摩尔折射率: 88.0372 cm^3
• 极化性: 33.424366 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: -0.42
• LOG S: -2.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4