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

• ChemBase编号: 410491
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H32N4O/c1-3-5-17-10-19(22(2)21-17)20(25)24-13-16-8-9-18(14-24)23(12-16)11-15-6-4-7-15/h10,15-16,18H,3-9,11-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: JZFCMJGIHOMGCY-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(2-methyl-5-propylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-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): -0.7374503
• LogD (pH = 7.4): 0.7717431
• Log P: 2.5379257
• 摩尔折射率: 111.9446 cm^3
• 极化性: 38.619865 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5