(3S)-3-ethyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine

• ChemBase编号: 846102
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(Cc2sc(cc2)CN2CCCC2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H26N2OS/c1-2-14-13-19-10-9-18(14)12-16-6-5-15(20-16)11-17-7-3-4-8-17/h5-6,14H,2-4,7-13H2,1H3/t14-/m0/s1
• InChIKey: MZKGAWNZSQMGSI-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-ethyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine
• IUPAC传统名: (3S)-3-ethyl-4-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}morpholine
• 别名: (3S)-3-ethyl-4-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5172931
• LogD (pH = 7.4): 1.2859023
• Log P: 3.0277545
• 摩尔折射率: 85.3757 cm^3
• 极化性: 33.361553 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.92
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5