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

• ChemBase编号: 529125
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: N1(C(=O)c2n[nH]cc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1cc[nH]n1
• InChI: InChI=1S/C20H24N4O/c25-20(19-7-8-21-22-19)24-12-14-5-6-17(24)13-23(11-14)18-9-15-3-1-2-4-16(15)10-18/h1-4,7-8,14,17-18H,5-6,9-13H2,(H,21,22)/t14-,17+/m0/s1
• InChIKey: VEMKWQCKYDVPFH-WMLDXEAASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7118386
• LogD (pH = 7.4): 0.87899905
• Log P: 2.273502
• 摩尔折射率: 98.4641 cm^3
• 极化性: 37.172115 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.31
• LOG S: -2.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2