3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 630405
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-14(2)19-20-17(13)6-7-18(23)22-11-15-4-5-16(12-22)21(10-15)8-9-24-3/h15-16H,4-12H2,1-3H3,(H,19,20)/t15-,16-/m1/s1
• InChIKey: WSUFRVHTFFIQAY-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8617151
• LogD (pH = 7.4): -0.100165635
• Log P: 0.95728517
• 摩尔折射率: 95.9517 cm^3
• 极化性: 36.577934 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.84
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6