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

• ChemBase编号: 611884
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(C(=O)CCc2sccc2)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)CCc1cccs1
• InChI: InChI=1S/C19H30N2O3S/c1-14-8-20(9-15(2)24-14)10-16-11-21(12-17(16)13-22)19(23)6-5-18-4-3-7-25-18/h3-4,7,14-17,22H,5-6,8-13H2,1-2H3/t14-,15+,16-,17-/m1/s1
• InChIKey: JICQSRHYYDKIST-YYIAUSFCSA-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-(thiophen-2-yl)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-(thiophen-2-yl)propan-1-one
• 别名: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[3-(2-thienyl)propanoyl]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): -0.9753901
• LogD (pH = 7.4): 0.7496007
• Log P: 1.2777492
• 摩尔折射率: 100.409 cm^3
• 极化性: 39.207184 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: 1.18
• LOG S: -2.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6