[(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](2-methylpropyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 547373
• 分子式: C15H24N2S
• 平均质量: 264.42946
• 单一同位素质量: 264.16601978
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)CN(Cc1cscc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cscc1)C[C@@H]1[C@@H]2[C@H]1CNC2)C
• InChI: InChI=1S/C15H24N2S/c1-11(2)7-17(8-12-3-4-18-10-12)9-15-13-5-16-6-14(13)15/h3-4,10-11,13-16H,5-9H2,1-2H3/t13-,14+,15+
• InChIKey: INPMRIHPFXPLMV-FICVDOATSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](2-methylpropyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: [(1R,5S,6S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl](2-methylpropyl)(thiophen-3-ylmethyl)amine
• 别名: N-[(1R*,5S*,6r*)-3-azabicyclo[3.1.0]hex-6-ylmethyl]-2-methyl-N-(3-thienylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -4.2887053
• LogD (pH = 7.4): -3.3536167
• Log P: 2.420829
• 摩尔折射率: 78.3641 cm^3
• 极化性: 30.834585 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -2.54
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 6