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

• ChemBase编号: 769170
• 分子式: C18H29N3
• 平均质量: 287.44296
• 单一同位素质量: 287.23614794
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(Cc1n(ccn1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)CC1=CC[C@H]2C[C@@H]1C2(C)C)C
• InChI: InChI=1S/C18H29N3/c1-13(2)21(12-17-19-8-9-20(17)5)11-14-6-7-15-10-16(14)18(15,3)4/h6,8-9,13,15-16H,7,10-12H2,1-5H3/t15-,16-/m0/s1
• InChIKey: QTWBSDBFXUBFSU-HOTGVXAUSA-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}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]propan-2-amine

理论计算性质

JChem

• Log P: 2.9058654
• 摩尔折射率: 89.1823 cm^3
• 极化性: 34.535503 Å^3
• 极化表面积: 21.06 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): 0.926286
• LogD (pH = 7.4): 2.4954474

Provided by Chembridge

• Log P: 3.82
• LOG S: -3.55
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0