1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 431841
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)Cn2ncc(c2)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4O/c1-13-6-18-21(7-13)12-17(22)20-10-15-4-5-16(11-20)19(9-15)8-14-2-3-14/h6-7,14-16H,2-5,8-12H2,1H3/t15-,16-/m1/s1
• InChIKey: ARYKXMGBEWHVGS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.038393
• LogD (pH = 7.4): -0.5206141
• Log P: 1.2307031
• 摩尔折射率: 97.5163 cm^3
• 极化性: 33.389336 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: 1.87
• LOG S: -3.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4