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

• ChemBase编号: 526808
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3cn(nc3)c3cc(ccc3)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-16-5-4-6-19(9-16)26-14-18(10-22-26)13-24-11-17-7-8-20(24)15-25(12-17)21(27)23(2)3/h4-6,9-10,14,17,20H,7-8,11-13,15H2,1-3H3/t17-,20-/m1/s1
• InChIKey: PQMDPTBHCFAZIK-YLJYHZDGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.123234876
• LogD (pH = 7.4): 1.8184968
• Log P: 2.271789
• 摩尔折射率: 108.6164 cm^3
• 极化性: 41.84018 Å^3
• 极化表面积: 44.61 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: 2.73
• LOG S: -4.21
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3