(1S,5R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 344760
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCCc3c[nH]nc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1)CCCc1cn[nH]c1
• InChI: InChI=1S/C20H25N5O2/c26-19(6-3-4-15-10-22-23-11-15)24-12-16-7-8-18(14-24)25(20(16)27)13-17-5-1-2-9-21-17/h1-2,5,9-11,16,18H,3-4,6-8,12-14H2,(H,22,23)/t16-,18+/m0/s1
• InChIKey: AVQZNKZFYYRJLM-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(1H-pyrazol-4-yl)butanoyl]-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1H-pyrazol-4-yl)butanoyl]-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77285063
• LogD (pH = 7.4): 0.79043806
• Log P: 0.7906673
• 摩尔折射率: 101.3488 cm^3
• 极化性: 38.90169 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -0.9
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6