[(3R,4R)-1-[2-(methylsulfanyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase编号: 410793
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@H](C1)CO)CN1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H28N2O2S/c1-24-18-8-4-3-7-17(18)19(23)21-12-15(16(13-21)14-22)11-20-9-5-2-6-10-20/h3-4,7-8,15-16,22H,2,5-6,9-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ZJIOHEQFQCCHOX-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(methylsulfanyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(methylsulfanyl)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-(methylthio)benzoyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.417324
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5165087
• LogD (pH = 7.4): -0.079248026
• Log P: 1.8040674
• 摩尔折射率: 101.7015 cm^3
• 极化性: 38.993473 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: 1.34
• LOG S: -2.88
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5