(1S,5R)-6-(3-methyl-1H-pyrazole-5-carbonyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 527485
• 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)Cc2ncccc2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C18H23N5O/c1-13-8-17(21-20-13)18(24)23-10-14-5-6-16(23)12-22(9-14)11-15-4-2-3-7-19-15/h2-4,7-8,14,16H,5-6,9-12H2,1H3,(H,20,21)/t14-,16+/m0/s1
• InChIKey: QLDUGHDZINLUQD-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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: 9.843245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.99864674
• LogD (pH = 7.4): 0.4452074
• Log P: 0.6322718
• 摩尔折射率: 92.8912 cm^3
• 极化性: 35.235268 Å^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