1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one

• ChemBase编号: 438285
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: N1(C(=O)Cc2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C19H28N2O3S/c1-25-18-4-2-15(3-5-18)10-19(23)21-12-16(17(13-21)14-22)11-20-6-8-24-9-7-20/h2-5,16-17,22H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: MNYAISFGOLYIRW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-[4-(methylsulfanyl)phenyl]ethanone
• 别名: [(3R*,4R*)-1-{[4-(methylthio)phenyl]acetyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9378098
• LogD (pH = 7.4): 0.5218042
• Log P: 0.7153662
• 摩尔折射率: 102.6854 cm^3
• 极化性: 39.898922 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: 0.49
• LOG S: -2.28
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6