(1S,5R)-3-cyclobutanecarbonyl-6-(3-methyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 382632
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C4CCC4)C[C@@H](C2)CC3)[nH]nc(c1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)C)C1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-11-7-15(19-18-11)17(23)21-9-12-5-6-14(21)10-20(8-12)16(22)13-3-2-4-13/h7,12-14H,2-6,8-10H2,1H3,(H,18,19)/t12-,14+/m0/s1
• InChIKey: NWECNGPRCMZTGX-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49507457
• LogD (pH = 7.4): 0.4937294
• Log P: 0.49525848
• 摩尔折射率: 87.2291 cm^3
• 极化性: 32.89448 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.67
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2