(1S,5R)-6-(3-ethyl-1H-pyrazole-4-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 717284
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: N1(C(=O)c2c(n[nH]c2)CC)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C16H25N3O/c1-5-13-12(8-17-18-13)14(20)19-10-16(4)7-11(19)6-15(2,3)9-16/h8,11H,5-7,9-10H2,1-4H3,(H,17,18)/t11-,16-/m1/s1
• InChIKey: BYMQEKHGKOIWNR-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-ethyl-1H-pyrazole-4-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(3-ethyl-1H-pyrazole-4-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 11.509426
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.618379
• LogD (pH = 7.4): 2.6185017
• Log P: 2.6185372
• 摩尔折射率: 80.4106 cm^3
• 极化性: 30.535536 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.67
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2