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

• ChemBase编号: 720254
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)Cc2cnccc2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C20H27N5O/c1-3-18-14(2)19(23-22-18)20(26)25-12-16-6-7-17(25)13-24(11-16)10-15-5-4-8-21-9-15/h4-5,8-9,16-17H,3,6-7,10-13H2,1-2H3,(H,22,23)/t16-,17+/m0/s1
• InChIKey: JMNBLYMKCVAHEK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.690399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62429297
• LogD (pH = 7.4): 1.1291578
• Log P: 1.7647572
• 摩尔折射率: 103.0815 cm^3
• 极化性: 38.837894 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -0.9
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4