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

• ChemBase编号: 824785
• 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)n(nc(c1)C)C
• Canonical SMILES: Cc1cc(n(n1)C)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/c1-15-9-21(24(2)23-15)22(27)26-13-16-7-8-19(26)14-25(12-16)20-10-17-5-3-4-6-18(17)11-20/h3-6,9,16,19-20H,7-8,10-14H2,1-2H3/t16-,19+/m0/s1
• InChIKey: XZPPQZZNTRLNGP-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-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(2,5-dimethylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-[(1,3-dimethyl-1H-pyrazol-5-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): -0.960361
• LogD (pH = 7.4): 0.5921708
• Log P: 2.2804651
• 摩尔折射率: 118.5211 cm^3
• 极化性: 40.692 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.62
• LOG S: -3.24
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2