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

• ChemBase编号: 557266
• 分子式: C16H30N2O3S
• 平均质量: 330.486
• 单一同位素质量: 330.19771383
• SMILES: N1(C(=O)CCSC)C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@H](C1)CO)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C16H30N2O3S/c1-12-6-17(7-13(2)21-12)8-14-9-18(10-15(14)11-19)16(20)4-5-22-3/h12-15,19H,4-11H2,1-3H3/t12-,13+,14-,15-/m1/s1
• InChIKey: MOPVJYHPCMNQJM-LXTVHRRPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(3R,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}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): -2.1090367
• LogD (pH = 7.4): -0.38404584
• Log P: 0.14410257
• 摩尔折射率: 91.1234 cm^3
• 极化性: 35.859486 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.04
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6