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

• ChemBase编号: 646278
• 分子式: C18H26N2O2S
• 平均质量: 334.47624
• 单一同位素质量: 334.17149908
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C18H26N2O2S/c1-23-17-7-3-2-6-16(17)18(22)20-11-14(15(12-20)13-21)10-19-8-4-5-9-19/h2-3,6-7,14-15,21H,4-5,8-13H2,1H3/t14-,15-/m1/s1
• InChIKey: WHNFLLYLPWQRBB-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-1-[2-(methylsulfanyl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-1-[2-(methylsulfanyl)benzoyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• 别名: [(3R*,4R*)-1-[2-(methylthio)benzoyl]-4-(pyrrolidin-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): -1.9992886
• LogD (pH = 7.4): -0.6424687
• Log P: 1.3594987
• 摩尔折射率: 97.1005 cm^3
• 极化性: 37.151684 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: 0.78
• LOG S: -2.31
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5