(1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 630464
• 分子式: C13H19ClN4O
• 平均质量: 282.76916
• 单一同位素质量: 282.12473893
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)n(ncc1Cl)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C13H19ClN4O/c1-16-6-9-3-4-10(8-16)18(7-9)13(19)12-11(14)5-15-17(12)2/h5,9-10H,3-4,6-8H2,1-2H3/t9-,10+/m0/s1
• InChIKey: TYUXRUZTCQFURI-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-2-methylpyrazole-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-methyl-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): -2.1285372
• LogD (pH = 7.4): -0.3609489
• Log P: 0.6403498
• 摩尔折射率: 86.387 cm^3
• 极化性: 28.50048 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.35
• LOG S: -2.87
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 1