N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 781523
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: [C@H]12C(=CC[C@H](C1(C)C)C2)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C18H27N3/c1-18(2)15-5-4-14(17(18)8-15)12-21(16-6-7-16)11-13-9-19-20(3)10-13/h4,9-10,15-17H,5-8,11-12H2,1-3H3/t15-,17-/m0/s1
• InChIKey: KKGCNCDTGSUULV-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2083082
• LogD (pH = 7.4): 1.9824522
• Log P: 2.8475344
• 摩尔折射率: 98.951 cm^3
• 极化性: 33.79114 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.35
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5