N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thian-4-amine

• ChemBase编号: 665681
• 分子式: C16H26N2S2
• 平均质量: 310.52104
• 单一同位素质量: 310.15374084
• SMILES: s1c(ccc1CN1CCCC1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C16H26N2S2/c1-17(14-6-10-19-11-7-14)12-15-4-5-16(20-15)13-18-8-2-3-9-18/h4-5,14H,2-3,6-13H2,1H3
• InChIKey: FIYWUQADSJUDNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}thian-4-amine
• 别名: N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.2618904
• LogD (pH = 7.4): -0.2279723
• Log P: 3.159818
• 摩尔折射率: 91.8115 cm^3
• 极化性: 35.7375 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.78
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5