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

• ChemBase编号: 491019
• 分子式: C15H28N2O2S
• 平均质量: 300.46002
• 单一同位素质量: 300.18714915
• SMILES: N1(C(=O)CSC)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• InChI: InChI=1S/C15H28N2O2S/c1-20-12-15(19)17-9-13(14(10-17)11-18)8-16-6-4-2-3-5-7-16/h13-14,18H,2-12H2,1H3/t13-,14-/m1/s1
• InChIKey: SNQONIITCBQJTE-ZIAGYGMSSA-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-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: {(3R*,4R*)-4-(1-azepanylmethyl)-1-[(methylthio)acetyl]-3-pyrrolidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.0572386
• LogD (pH = 7.4): -1.9869696
• Log P: 0.3798191
• 摩尔折射率: 85.3533 cm^3
• 极化性: 33.318356 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.38
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5