(1R,5R)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 851940
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CCC)cc1
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C22H30N4O/c1-4-11-24-13-18-5-8-21(24)15-25(14-18)22(27)19-6-9-20(10-7-19)26-17(3)12-16(2)23-26/h6-7,9-10,12,18,21H,4-5,8,11,13-15H2,1-3H3/t18-,21-/m1/s1
• InChIKey: LJXUOGPTCQJTPN-WIYYLYMNSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6-propyl-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): -0.18503845
• LogD (pH = 7.4): 1.4376861
• Log P: 2.9845243
• 摩尔折射率: 110.1768 cm^3
• 极化性: 42.25544 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4