(1S,6R)-9-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 532579
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H26N4O2/c1-21-11-14-8-7-13(9-16(21)23)22(14)18(24)15-10-19-20-17(15)12-5-3-2-4-6-12/h10,12-14H,2-9,11H2,1H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: YAZZVPJAZUGGRE-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 11.150401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5293962
• LogD (pH = 7.4): 1.5294288
• Log P: 1.5295068
• 摩尔折射率: 91.7229 cm^3
• 极化性: 34.726757 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: 1.19
• LOG S: -2.63
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2