3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 684181
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H30N4O/c1-4-9-21-10-15-5-6-16(21)12-22(11-15)18(23)8-7-17-13(2)19-20-14(17)3/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: STDOVBNBPIIFGO-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.62154
• LogD (pH = 7.4): -0.07148422
• Log P: 1.6276238
• 摩尔折射率: 94.1549 cm^3
• 极化性: 35.875324 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5