3-(1-methyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one

• ChemBase编号: 512057
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(C(=O)CCc2cn(nc2)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Cn1ncc(c1)CCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-23-11-16(10-22-23)6-8-20(26)25-13-17-5-7-19(15-25)24(12-17)14-18-4-2-3-9-21-18/h2-4,9-11,17,19H,5-8,12-15H2,1H3/t17-,19-/m1/s1
• InChIKey: BRXFSIRUHWGWBN-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-1-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
• 别名: (1R*,5R*)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-6-(2-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): -0.5194709
• LogD (pH = 7.4): 0.9372174
• Log P: 1.1293106
• 摩尔折射率: 112.2906 cm^3
• 极化性: 39.12279 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: 0.59
• LOG S: -0.98
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5