(1S,5R)-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 828516
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)n(nc(c1)C(C)C)C
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C20H32N4O2/c1-14(2)18-10-19(22(3)21-18)20(25)24-12-15-4-5-17(24)13-23(11-15)16-6-8-26-9-7-16/h10,14-17H,4-9,11-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: IZMDGZDTWYJLGM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-isopropyl-2-methylpyrazole-3-carbonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-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): -1.934896
• LogD (pH = 7.4): -0.4742082
• Log P: 1.3723836
• 摩尔折射率: 113.8506 cm^3
• 极化性: 39.320446 Å^3
• 极化表面积: 50.6 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: 2.08
• LOG S: -3.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3