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

• ChemBase编号: 426724
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C18H23N5O/c1-13-7-17(21-20-13)18(24)23-11-15-4-5-16(23)12-22(10-15)9-14-3-2-6-19-8-14/h2-3,6-8,15-16H,4-5,9-12H2,1H3,(H,20,21)/t15-,16+/m0/s1
• InChIKey: GKQHQOZQJGTWIO-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methyl-1H-pyrazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-methyl-2H-pyrazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 35.234436 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.8472185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8080394
• LogD (pH = 7.4): -0.0613081
• Log P: 0.46165177
• 摩尔折射率: 93.4134 cm^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -1.16