(1R,5R)-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 358178
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cn(nc3)c3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N5O2/c1-23(2)21(27)25-12-16-8-9-18(15-25)24(11-16)13-17-10-22-26(14-17)19-6-4-5-7-20(19)28-3/h4-7,10,14,16,18H,8-9,11-13,15H2,1-3H3/t16-,18-/m1/s1
• InChIKey: JZNVJANFAKMWCU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.47716996
• LogD (pH = 7.4): 1.1940167
• Log P: 1.6006964
• 摩尔折射率: 110.0384 cm^3
• 极化性: 42.59321 Å^3
• 极化表面积: 53.84 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: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4