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

• ChemBase编号: 346876
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: N1(C(=O)c2ccc(SC)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C
• InChI: InChI=1S/C19H29N3O2S/c1-20-7-9-21(10-8-20)11-16-12-22(13-17(16)14-23)19(24)15-3-5-18(25-2)6-4-15/h3-6,16-17,23H,7-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: DLIHDTWYZZONEL-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-[(4-methylpiperazin-1-yl)methyl]-1-[4-(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): -2.0831926
• LogD (pH = 7.4): -0.33233854
• Log P: 0.8008208
• 摩尔折射率: 105.6096 cm^3
• 极化性: 40.515984 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: -0.43
• LOG S: -2.79
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5