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

• ChemBase编号: 425669
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1C[C@H](O[C@H](C1)C)C)Cc1cc(sc1)C(=O)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H30N2O3S/c1-13-5-20(6-14(2)24-13)8-17-9-21(10-18(17)11-22)7-16-4-19(15(3)23)25-12-16/h4,12-14,17-18,22H,5-11H2,1-3H3/t13-,14+,17-,18-/m1/s1
• InChIKey: DCCJCMQVSAFPRE-LTCOOKNTSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[(3S,4R)-3-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[(3S*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.795487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9606673
• LogD (pH = 7.4): 0.25224552
• Log P: 1.0540669
• 摩尔折射率: 101.6763 cm^3
• 极化性: 39.584595 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -1.16
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6