(1R,5R)-6-(2-methoxyethyl)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 687250
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)c(n(nc1)CCC)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnn(c1C)CCC
• InChI: InChI=1S/C18H30N4O2/c1-4-7-22-14(2)17(10-19-22)18(23)21-12-15-5-6-16(13-21)20(11-15)8-9-24-3/h10,15-16H,4-9,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: JVEBLNXUJHAPAW-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(2-methoxyethyl)-3-(5-methyl-1-propyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(2-methoxyethyl)-3-(5-methyl-1-propylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4455853
• LogD (pH = 7.4): 0.3278869
• Log P: 1.1482202
• 摩尔折射率: 107.1705 cm^3
• 极化性: 36.3681 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.78
• LOG S: -2.31
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6