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

• ChemBase编号: 782027
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1ccccc1SC
• InChI: InChI=1S/C19H29N3O2S/c1-20-7-9-21(10-8-20)11-15-12-22(13-16(15)14-23)19(24)17-5-3-4-6-18(17)25-2/h3-6,15-16,23H,7-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: UNIXAMDRJVAGNP-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0750206
• LogD (pH = 7.4): -0.32245457
• Log P: 0.8008208
• 摩尔折射率: 105.6096 cm^3
• 极化性: 40.52044 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.66
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5