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

• ChemBase编号: 517009
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nn(cc1)C)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c1-21-10-9-18(20-21)19(24)23-13-16-7-8-17(14-23)22(12-16)11-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: UFURJAQHBLFFDS-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43942338
• LogD (pH = 7.4): 1.3344213
• Log P: 2.2266276
• 摩尔折射率: 105.9453 cm^3
• 极化性: 36.132416 Å^3
• 极化表面积: 41.37 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: 0.38
• LOG S: -1.89
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3