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

• ChemBase编号: 511577
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=C(c1cc[nH]n1)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C16H24N4O/c21-16(15-6-7-17-18-15)20-10-13-4-5-14(11-20)19(9-13)8-12-2-1-3-12/h6-7,12-14H,1-5,8-11H2,(H,17,18)/t13-,14-/m1/s1
• InChIKey: GDQMJZORAGXUBL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclobutylmethyl)-3-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclobutylmethyl)-3-(1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclobutylmethyl)-3-(1H-pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.339078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6369243
• LogD (pH = 7.4): -0.0847767
• Log P: 1.3835957
• 摩尔折射率: 82.6597 cm^3
• 极化性: 31.422121 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.51
• LOG S: -1.74
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3