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

• ChemBase编号: 399128
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCCc3c[nH]nc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCCc1c[nH]nc1
• InChI: InChI=1S/C19H24N6O2/c26-18(3-1-2-14-8-22-23-9-14)25-12-15-4-5-16(25)13-24(11-15)19(27)17-10-20-6-7-21-17/h6-10,15-16H,1-5,11-13H2,(H,22,23)/t15-,16+/m0/s1
• InChIKey: FQOKIOUWTCGJML-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10663946
• LogD (pH = 7.4): -0.106496945
• Log P: -0.106495075
• 摩尔折射率: 99.998 cm^3
• 极化性: 37.830544 Å^3
• 极化表面积: 95.08 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: -0.3
• LOG S: -2.94
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5