(1S,5R)-3-methyl-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 837832
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)n(nc(c1)C(C)C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H26N4O/c1-11(2)14-7-15(19(4)17-14)16(21)20-9-12-5-6-13(20)10-18(3)8-12/h7,11-13H,5-6,8-10H2,1-4H3/t12-,13+/m0/s1
• InChIKey: GQQSZBFPUFQVRO-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4133806
• LogD (pH = 7.4): 0.34711185
• Log P: 1.4111974
• 摩尔折射率: 95.3751 cm^3
• 极化性: 31.984583 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.23
• LOG S: -2.83
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2