(1S,5R)-1,3,3-trimethyl-6-[1-(propan-2-yl)-1H-pyrazole-3-carbonyl]-6-azabicyclo[3.2.1]octane

• ChemBase编号: 643367
• 分子式: C17H27N3O
• 平均质量: 289.41578
• 单一同位素质量: 289.2154125
• SMILES: c1(nn(cc1)C(C)C)C(=O)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1ccn(n1)C(C)C
• InChI: InChI=1S/C17H27N3O/c1-12(2)20-7-6-14(18-20)15(21)19-11-17(5)9-13(19)8-16(3,4)10-17/h6-7,12-13H,8-11H2,1-5H3/t13-,17-/m1/s1
• InChIKey: ONYAYHLVBPRRCP-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-1,3,3-trimethyl-6-[1-(propan-2-yl)-1H-pyrazole-3-carbonyl]-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(1-isopropylpyrazole-3-carbonyl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-[(1-isopropyl-1H-pyrazol-3-yl)carbonyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0695393
• LogD (pH = 7.4): 3.0695405
• Log P: 3.0695405
• 摩尔折射率: 95.2036 cm^3
• 极化性: 32.379486 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.0
• LOG S: -3.02
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2