N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 394634
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)CC(=O)Nc1nn(cc1)C
• Canonical SMILES: O=C(CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Nc1ccn(n1)C
• InChI: InChI=1S/C19H26N6O/c1-23-9-7-18(22-23)21-19(26)14-25-11-15-5-6-17(25)13-24(10-15)12-16-4-2-3-8-20-16/h2-4,7-9,15,17H,5-6,10-14H2,1H3,(H,21,22,26)/t15-,17+/m0/s1
• InChIKey: HOUCZBZNVQBEMQ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N-(1-methylpyrazol-3-yl)-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N-(1-methyl-1H-pyrazol-3-yl)-2-[(1S*,5R*)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.393325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1154512
• LogD (pH = 7.4): 0.6110025
• Log P: 1.1302506
• 摩尔折射率: 113.3719 cm^3
• 极化性: 38.801483 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.62
• LOG S: -1.01
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5