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

• ChemBase编号: 317682
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCOC)n[nH]c(c1)C1CC1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C17H24N4O3/c1-24-7-6-21-13-5-4-12(16(21)22)9-20(10-13)17(23)15-8-14(18-19-15)11-2-3-11/h8,11-13H,2-7,9-10H2,1H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: WFDBZWHKZDBWAW-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.252403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29528585
• LogD (pH = 7.4): 0.29470265
• Log P: 0.29529744
• 摩尔折射率: 89.1765 cm^3
• 极化性: 33.62379 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: -0.89
• LOG S: -2.17
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5