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

• ChemBase编号: 707043
• 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)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)C
• InChI: InChI=1S/C20H25N5O2/c1-3-25-18(10-14(2)22-25)20(27)24-12-15-4-5-17(24)13-23(11-15)19(26)16-6-8-21-9-7-16/h6-10,15,17H,3-5,11-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: NZTYQTVXGMMEEN-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38491806
• LogD (pH = 7.4): 0.3878422
• Log P: 0.38787964
• 摩尔折射率: 113.7071 cm^3
• 极化性: 38.33145 Å^3
• 极化表面积: 71.33 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: 0
• Log P: -1.27
• LOG S: -2.1
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3