(1S,5R)-6-(2-methoxyethyl)-3-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 449880
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)cc(n[nH]1)C(C)C
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C17H26N4O3/c1-11(2)14-8-15(19-18-14)17(23)20-9-12-4-5-13(10-20)21(16(12)22)6-7-24-3/h8,11-13H,4-7,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: PTFGPCRXEXTQJQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-isopropyl-2H-pyrazole-3-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.720729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58088356
• LogD (pH = 7.4): 0.57898915
• Log P: 0.58100986
• 摩尔折射率: 90.8758 cm^3
• 极化性: 34.335392 Å^3
• 极化表面积: 78.53 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: 1
• Log P: -0.6
• LOG S: -2.44
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5