3-(benzylsulfanyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 842728
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)CCSCc2ccccc2)C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)CCSCc1ccccc1
• InChI: InChI=1S/C20H30N2O3S/c23-15-19-14-22(13-18(19)12-21-7-9-25-10-8-21)20(24)6-11-26-16-17-4-2-1-3-5-17/h1-5,18-19,23H,6-16H2/t18-,19-/m1/s1
• InChIKey: KZIVXUHVUZCDOE-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 3-(benzylsulfanyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(benzylsulfanyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
• 别名: [(3R*,4R*)-1-[3-(benzylthio)propanoyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.41734
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.72152853
• LogD (pH = 7.4): 0.7380857
• Log P: 0.93164766
• 摩尔折射率: 106.9476 cm^3
• 极化性: 41.760654 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.75
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8