[(3R,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 859318
• 分子式: C18H28N2O2S
• 平均质量: 336.49212
• 单一同位素质量: 336.18714915
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCOCC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H28N2O2S/c1-23-18-4-2-15(3-5-18)10-20-12-16(17(13-20)14-21)11-19-6-8-22-9-7-19/h2-5,16-17,21H,6-14H2,1H3/t16-,17-/m1/s1
• InChIKey: IKGHXTUILNTROF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[4-(methylsulfanyl)phenyl]methyl}-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4S*)-1-[4-(methylthio)benzyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.540891
• LogD (pH = 7.4): -0.27756578
• Log P: 1.3786051
• 摩尔折射率: 98.3049 cm^3
• 极化性: 38.37593 Å^3
• 极化表面积: 35.94 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: 0.8
• LOG S: -1.33
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6