(1S,5R)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 489867
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C19H22ClN5O2/c1-12-16(20)17(22-23(12)2)19(27)25-10-13-6-7-14(25)11-24(9-13)18(26)15-5-3-4-8-21-15/h3-5,8,13-14H,6-7,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: MOGJUNCAGLPENR-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5549908
• LogD (pH = 7.4): 1.5550069
• Log P: 1.555007
• 摩尔折射率: 113.7 cm^3
• 极化性: 38.46106 Å^3
• 极化表面积: 71.33 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: 4
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.36
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2