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

• ChemBase编号: 675620
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2ccncc2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)C
• InChI: InChI=1S/C21H29N5O/c1-3-4-18-11-20(24(2)23-18)21(27)26-14-17-5-6-19(26)15-25(13-17)12-16-7-9-22-10-8-16/h7-11,17,19H,3-6,12-15H2,1-2H3/t17-,19+/m0/s1
• InChIKey: OYCBLKFDUYACCD-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methyl-5-propylpyrazole-3-carbonyl)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-3-(4-pyridinylmethyl)-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): -0.6213886
• LogD (pH = 7.4): 1.141108
• Log P: 1.8195806
• 摩尔折射率: 117.8573 cm^3
• 极化性: 40.674667 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -0.93
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5