[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 588006
• 分子式: C20H30N2O3S
• 平均质量: 378.5288
• 单一同位素质量: 378.19771383
• SMILES: N1(C(=O)c2c(SC)cccc2)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H30N2O3S/c1-14-8-21(9-15(2)25-14)10-16-11-22(12-17(16)13-23)20(24)18-6-4-5-7-19(18)26-3/h4-7,14-17,23H,8-13H2,1-3H3/t14-,15+,16-,17-/m1/s1
• InChIKey: JADUGJYZRDOJTG-YYIAUSFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[2-(methylsulfanyl)benzoyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-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): -0.6508282
• LogD (pH = 7.4): 1.065275
• Log P: 1.5683509
• 摩尔折射率: 107.4716 cm^3
• 极化性: 41.52983 Å^3
• 极化表面积: 53.01 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: 0.67
• LOG S: -2.53
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5