[(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 617912
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: c1(cc(sc1)CN1CC(CC1)COC)CN(C)C
• Canonical SMILES: COCC1CCN(C1)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C14H24N2OS/c1-15(2)7-13-6-14(18-11-13)9-16-5-4-12(8-16)10-17-3/h6,11-12H,4-5,7-10H2,1-3H3
• InChIKey: VCOOICUBLWNCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.0851107
• LogD (pH = 7.4): -0.88023484
• Log P: 1.7876956
• 摩尔折射率: 78.627 cm^3
• 极化性: 30.403976 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -1.05
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 6