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

• ChemBase编号: 773819
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O/c1-4-10-25-13-20-8-9-22(25)16-26(14-20)23(28)21-7-5-6-19(12-21)15-27-18(3)11-17(2)24-27/h5-7,11-12,20,22H,4,8-10,13-16H2,1-3H3/t20-,22-/m1/s1
• InChIKey: JLECOHCVYOMACW-IFMALSPDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]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): -0.10526451
• LogD (pH = 7.4): 1.530193
• Log P: 3.051039
• 摩尔折射率: 125.3311 cm^3
• 极化性: 43.33138 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5