(2-{5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decane-4-carbonyl]-3-methyl-1H-pyrazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 412180
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(n(nc(c1)C)CCN(C)C)C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• Canonical SMILES: CN(CCn1nc(cc1C(=O)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1)C)C
• InChI: InChI=1S/C18H28N4O/c1-12-8-17(22(19-12)7-6-20(2)3)18(23)21-10-15-13-4-5-14(9-13)16(15)11-21/h8,13-16H,4-7,9-11H2,1-3H3/t13-,14+,15-,16+
• InChIKey: MVGYKQUSOIPXBR-GEEKYZPCSA-N

名称和登记号

名称

• IUPAC标准名: (2-{5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3-methyl-1H-pyrazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{5-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carbonyl]-3-methylpyrazol-1-yl}ethyl)dimethylamine
• 别名: (2-{5-[(1R*,2R*,6S*,7S*)-4-azatricyclo[5.2.1.0~2,6~]dec-4-ylcarbonyl]-3-methyl-1H-pyrazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7165266
• LogD (pH = 7.4): 0.055596653
• Log P: 0.9960123
• 摩尔折射率: 102.8993 cm^3
• 极化性: 34.93895 Å^3
• 极化表面积: 41.37 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: 0.64
• LOG S: -2.05
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4