methyl[(1-phenylpyrrolidin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 413089
• 分子式: C17H22N2S
• 平均质量: 286.43498
• 单一同位素质量: 286.15036971
• SMILES: N1(CC(CN(Cc2sccc2)C)CC1)c1ccccc1
• Canonical SMILES: CN(Cc1cccs1)CC1CCN(C1)c1ccccc1
• InChI: InChI=1S/C17H22N2S/c1-18(14-17-8-5-11-20-17)12-15-9-10-19(13-15)16-6-3-2-4-7-16/h2-8,11,15H,9-10,12-14H2,1H3
• InChIKey: XHHYFCMWBQYGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenylpyrrolidin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(1-phenylpyrrolidin-3-yl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-(1-phenyl-3-pyrrolidinyl)-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Log P: 3.803039
• 摩尔折射率: 87.5584 cm^3
• 极化性: 33.418217 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
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.47603375
• LogD (pH = 7.4): 1.9293861

Provided by Chembridge

• Log P: 3.47
• LOG S: -3.25
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 1
• 质子供体: 0