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

• ChemBase编号: 858962
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)CSc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)CSc1ccccc1
• InChI: InChI=1S/C19H28N2O2S/c22-14-17-13-21(12-16(17)11-20-9-5-2-6-10-20)19(23)15-24-18-7-3-1-4-8-18/h1,3-4,7-8,16-17,22H,2,5-6,9-15H2/t16-,17-/m1/s1
• InChIKey: NRYAJCMIBKKLBL-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.019679
• LogD (pH = 7.4): -0.6057785
• Log P: 1.3131338
• 摩尔折射率: 100.6775 cm^3
• 极化性: 39.210697 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: 2.14
• LOG S: -3.57
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6