(1S,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 663247
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cn(nc3)C)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C17H24N4O2/c1-19-9-14(7-18-19)16(22)20-10-13-5-6-15(11-20)21(17(13)23)8-12-3-2-4-12/h7,9,12-13,15H,2-6,8,10-11H2,1H3/t13-,15+/m0/s1
• InChIKey: LILTXGXIOAMWCI-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-(1-methyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-(1-methylpyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.68189967
• LogD (pH = 7.4): 0.6819138
• Log P: 0.681914
• 摩尔折射率: 97.9209 cm^3
• 极化性: 32.892414 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.02
• LOG S: -2.8
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3