(1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methanamine

• ChemBase编号: 511068
• 分子式: C14H24N2S
• 平均质量: 252.41876
• 单一同位素质量: 252.16601978
• SMILES: s1c(ccc1CC(C)C)CN1CC(CC1)CN
• Canonical SMILES: NCC1CCN(C1)Cc1ccc(s1)CC(C)C
• InChI: InChI=1S/C14H24N2S/c1-11(2)7-13-3-4-14(17-13)10-16-6-5-12(8-15)9-16/h3-4,11-12H,5-10,15H2,1-2H3
• InChIKey: BCJLCDFQNSSIPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methanamine
• IUPAC传统名: (1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}pyrrolidin-3-yl)methanamine
• 别名: ({1-[(5-isobutyl-2-thienyl)methyl]pyrrolidin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.0000188
• LogD (pH = 7.4): -0.8514847
• Log P: 2.9183078
• 摩尔折射率: 75.7205 cm^3
• 极化性: 29.644997 Å^3
• 极化表面积: 29.26 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: 1
• Log P: 2.75
• LOG S: -2.38
• 极化表面积: 29.26 Å^2
• 可自由旋转的化学键: 5