1-[(3S)-3-ethylmorpholin-4-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 459338
• 分子式: C14H26N2O2S
• 平均质量: 286.43344
• 单一同位素质量: 286.17149908
• SMILES: N1(C(=O)CSCCN2CCCC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CSCCN1CCCC1
• InChI: InChI=1S/C14H26N2O2S/c1-2-13-11-18-9-7-16(13)14(17)12-19-10-8-15-5-3-4-6-15/h13H,2-12H2,1H3/t13-/m0/s1
• InChIKey: WWITVAJREPLFGM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[(3S)-3-ethylmorpholin-4-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: (3S)-3-ethyl-4-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.21485
• LogD (pH = 7.4): -0.56602734
• Log P: 0.91599196
• 摩尔折射率: 80.5201 cm^3
• 极化性: 31.552174 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6