(1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 343571
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H28N4O/c28-23(22-20-6-3-7-21(20)24-25-22)27-13-15-8-9-18(27)14-26(12-15)19-10-16-4-1-2-5-17(16)11-19/h1-2,4-5,15,18-19H,3,6-14H2,(H,24,25)/t15-,18+/m0/s1
• InChIKey: HVQVYMGODCDJKG-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 13.922735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.17109954
• LogD (pH = 7.4): 1.8438538
• Log P: 3.2630475
• 摩尔折射率: 111.3768 cm^3
• 极化性: 41.810867 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: 2.43
• LOG S: -4.02
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2