1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(phenylsulfanyl)ethan-1-one

• ChemBase编号: 422316
• 分子式: C20H30N2O2S
• 平均质量: 362.5294
• 单一同位素质量: 362.20279921
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C20H30N2O2S/c23-15-18-14-22(20(24)16-25-19-8-4-3-5-9-19)13-17(18)12-21-10-6-1-2-7-11-21/h3-5,8-9,17-18,23H,1-2,6-7,10-16H2/t17-,18-/m1/s1
• InChIKey: IZHZIXVKDKFYEE-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417177
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6793551
• LogD (pH = 7.4): -0.6090861
• Log P: 1.7577026
• 摩尔折射率: 105.2785 cm^3
• 极化性: 41.053387 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.15
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6