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

• ChemBase编号: 479767
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C2CCOCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C22H28N4O2/c27-22(20-12-23-24-21(20)17-4-2-1-3-5-17)26-14-16-6-7-19(26)15-25(13-16)18-8-10-28-11-9-18/h1-5,12,16,18-19H,6-11,13-15H2,(H,23,24)/t16-,19+/m0/s1
• InChIKey: ZMCLVMJTPNUMBB-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(oxan-4-yl)-6-(3-phenyl-1H-pyrazole-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

Provided by Chembridge

• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.64

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.794962
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3120084
• LogD (pH = 7.4): 0.16208744
• Log P: 1.8534923
• 摩尔折射率: 109.7284 cm^3
• 极化性: 43.058613 Å^3
• 极化表面积: 61.46 Å^2