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

• ChemBase编号: 377572
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(Cc3c(n(nc3)C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cnn(c1C)C)N(C)C
• InChI: InChI=1S/C16H27N5O/c1-12-14(7-17-19(12)4)10-20-8-13-5-6-15(20)11-21(9-13)16(22)18(2)3/h7,13,15H,5-6,8-11H2,1-4H3/t13-,15-/m1/s1
• InChIKey: WJWSDQJYYMQJNT-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-6-[(1,5-dimethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0538616
• LogD (pH = 7.4): -0.3067937
• Log P: 0.29997063
• 摩尔折射率: 99.2666 cm^3
• 极化性: 33.332806 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.09
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2