(1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 393035
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccncc4)C[C@@H](C2)CC3)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1
• InChI: InChI=1S/C20H25N5O2/c1-3-17-13(2)18(23-22-17)20(27)25-11-14-4-5-16(25)12-24(10-14)19(26)15-6-8-21-9-7-15/h6-9,14,16H,3-5,10-12H2,1-2H3,(H,22,23)/t14-,16+/m0/s1
• InChIKey: NRPAYLQGVGHABU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 11.690269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1183901
• LogD (pH = 7.4): 1.1212937
• Log P: 1.1213528
• 摩尔折射率: 103.4106 cm^3
• 极化性: 38.334957 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.62
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3