[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 574471
• 分子式: C18H30N2O2S
• 平均质量: 338.508
• 单一同位素质量: 338.20279921
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C)Cc1sc(cc1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C18H30N2O2S/c1-13-6-19(7-14(2)22-13)8-16-9-20(10-17(16)12-21)11-18-5-4-15(3)23-18/h4-5,13-14,16-17,21H,6-12H2,1-3H3/t13-,14+,16-,17-/m1/s1
• InChIKey: XWGAWKYMQPYOLF-YALNPMBYSA-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-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(5-methyl-2-thienyl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4634645
• LogD (pH = 7.4): -0.17430402
• Log P: 2.1422803
• 摩尔折射率: 96.3298 cm^3
• 极化性: 37.5857 Å^3
• 极化表面积: 35.94 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: 1.44
• LOG S: -1.89
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5