(2S)-2-(methoxymethyl)-1-{[4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}pyrrolidine

• ChemBase编号: 501836
• 分子式: C16H26N2OS
• 平均质量: 294.45544
• 单一同位素质量: 294.17658446
• SMILES: N1(Cc2scc(c2)CN2CCCC2)[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1scc(c1)CN1CCCC1
• InChI: InChI=1S/C16H26N2OS/c1-19-12-15-5-4-8-18(15)11-16-9-14(13-20-16)10-17-6-2-3-7-17/h9,13,15H,2-8,10-12H2,1H3/t15-/m0/s1
• InChIKey: RWJAQEFZYHXQIE-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.011124837
• Log P: 2.5933073
• 摩尔折射率: 85.829 cm^3
• 极化性: 33.358894 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.291234

Provided by Chembridge

• Log P: 1.49
• LOG S: -1.61
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0