(1S,5R)-3-methyl-6-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 394954
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(n[nH]1)c1ccc(cc1)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1[nH]nc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H24N4O/c1-13-3-6-15(7-4-13)17-9-18(21-20-17)19(24)23-11-14-5-8-16(23)12-22(2)10-14/h3-4,6-7,9,14,16H,5,8,10-12H2,1-2H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: VVHVHDKXGTVMTL-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-methyl-6-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-methyl-6-[5-(4-methylphenyl)-2H-pyrazole-3-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-methyl-6-{[3-(4-methylphenyl)-1H-pyrazol-5-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.449164
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.19330741
• LogD (pH = 7.4): 1.5744591
• Log P: 2.242698
• 摩尔折射率: 96.1716 cm^3
• 极化性: 37.50282 Å^3
• 极化表面积: 52.23 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: 1.41
• LOG S: -2.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2