{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine

• ChemBase编号: 820167
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1cnccn1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C16H23N3/c1-16(2)13-5-4-12(15(16)8-13)10-19(3)11-14-9-17-6-7-18-14/h4,6-7,9,13,15H,5,8,10-11H2,1-3H3/t13-,15-/m0/s1
• InChIKey: QSXZCIJPERBBJZ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(methyl)(pyrazin-2-ylmethyl)amine
• 别名: 1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-methyl-N-(pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.111997694
• LogD (pH = 7.4): 1.4608649
• Log P: 1.600237
• 摩尔折射率: 78.0004 cm^3
• 极化性: 30.47701 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -2.53
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4