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

• ChemBase编号: 350457
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-14-9-18(21-20-14)19(24)23-12-16-7-8-17(13-23)22(11-16)10-15-5-3-2-4-6-15/h2-6,9,16-17H,7-8,10-13H2,1H3,(H,20,21)/t16-,17-/m1/s1
• InChIKey: HGALPCFKDDYMDU-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.858905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9732796
• LogD (pH = 7.4): 0.79544383
• Log P: 1.6291877
• 摩尔折射率: 95.5703 cm^3
• 极化性: 36.130432 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: 0.99
• LOG S: -2.41
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3