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

• ChemBase编号: 779989
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3CN(C4Cc5c(C4)cccc5)C[C@@H](C2)CC3)nn(cc1)CC
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-2-25-10-9-21(23-25)22(27)26-14-16-7-8-19(26)15-24(13-16)20-11-17-5-3-4-6-18(17)12-20/h3-6,9-10,16,19-20H,2,7-8,11-15H2,1H3/t16-,19+/m0/s1
• InChIKey: RJPXPSLEOXKPDS-QFBILLFUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(1-ethyl-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-(1-ethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-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): -0.22957338
• LogD (pH = 7.4): 1.3634609
• Log P: 2.9717522
• 摩尔折射率: 118.4287 cm^3
• 极化性: 40.77489 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -3.3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3