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

• ChemBase编号: 482472
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H27N5O/c26-20(6-3-4-16-10-22-23-11-16)25-13-17-7-8-19(25)15-24(12-17)14-18-5-1-2-9-21-18/h1-2,5,9-11,17,19H,3-4,6-8,12-15H2,(H,22,23)/t17-,19+/m0/s1
• InChIKey: YPFKZUVRKLHQGE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC传统名: 4-(1H-pyrazol-4-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• 别名: (1S*,5R*)-6-[4-(1H-pyrazol-4-yl)butanoyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 39.20361 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40393767
• LogD (pH = 7.4): 1.1696318
• Log P: 1.4502033
• 摩尔折射率: 101.6756 cm^3

Provided by Chembridge

• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -1.45